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Ni-Cu diatomic sites for efficient semi-hydrogenation of acetylene 认领 引用
1
作者 Zhengwen Li Jiajun Zhang +5 位作者 Wei Pan Shuairen Qian Yuhan Wang Dong Su Liguo Wang Binhang Yan 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2026年第2期975-983,I0020,共9页
Single-atom catalysts for alkyne semi-hydrogenation have been extensively investigated due to their high metal utilization and improved olefin selectivity.However,their reactivity is hindered by the sluggish activatio... Single-atom catalysts for alkyne semi-hydrogenation have been extensively investigated due to their high metal utilization and improved olefin selectivity.However,their reactivity is hindered by the sluggish activation of reactants on isolated sites.Herein,a non-precise metal catalyst consisting of Ni-Cu hetero-diatomic pairs was prepared using a sequential deposition method.The diatomic sites catalyst exhibited an unprecedented activity among non-precious catalysts with over 98%conversion and 77 molC2H2 molmetal-1 h-1 at 180℃,whereas the single-atom catalysts of Cu/C and Ni/C were almost inert under the same conditions.Experimental and theoretical results revealed the crucial diatomic synergy between the Ni-Cu pairs,wherein acetylene was adsorbed on Ni sites and hydrogen was adsorbed on Cu sites,and the diatomic site enabled spontaneous desorption of ethylene.The superior activity of the diatomic catalyst was observed,resulting from the enhanced dominance of d-electrons of Ni near the Fermi level.The research demonstrates an approach to designing non-precise metal catalysts with extraordinary catalytic performance for alkyne hydrogenation. 展开更多
关键词 Semi-hydrogenation Acetylene Non-precious metal Diatomic pairs Reactivity
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Relationship between palladium nuclearity and catalytic activity and selectivity in acetylene semi-hydrogenation 认领 引用
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作者 Polina Lavrik Jurjen Cazemier +7 位作者 Mohamed N.Hedhili Sudheesh K.Veeranmaril Abdallah Nassereddine Antonio Aguilar-Tapia Marina Chernova Jean-Louis Hazemann Alla Dikhtiarenko Javier Ruiz-Martínez 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2026年第6期384-393,共10页
Optimizing the noble metal utilization and stability in catalysts for acetylene semi-hydrogenation reaction while maintaining high activity and ethylene selectivity is crucial for catalyst implementation on the indust... Optimizing the noble metal utilization and stability in catalysts for acetylene semi-hydrogenation reaction while maintaining high activity and ethylene selectivity is crucial for catalyst implementation on the industrial scale.Here we tune the reduction temperature of a single-atom Pd catalyst supported on N-doped carbon to regulate the populations of Pd species and quantify their contributions to acetylene semi-hydrogenation.X-ray absorption near-edge structure linear-combination fitting and extended X-ray absorption fine structure(EXAFS)wavelet transform analysis,complemented by in-situ EXAFS under reaction conditions,resolves the evolution from isolated Pd atoms(Pd1)to 2‒3 atom ensembles(Pd2/3),clusters,and nanoparticles.Reduction at 200℃generates around 9%Pd2/3within a Pd1population.Kinetic deconvolution at low conversion shows that Pd2/3are 10 times more active than Pd1while maintaining high ethylene selectivity and low ethane formation;in-situ EXAFS confirms the stability of these ensembles.Increasing the reduction temperature to 400℃eliminates Pd2/3in favor of Pd clusters whose per-site turnover frequency is around 25–30 times higher than that of Pd1but with a slight decrease in ethylene selectivity.After reduction at 600℃,the catalyst contains 34±6%Pd nanoparticles and 17±6%clusters,delivering high conversion yet reducing ethylene selectivity to~55%and increasing ethane production,consistent with over-hydrogenation on larger Pd entities.These results establish a quantitative link between Pd nuclearity and per-site kinetics. 展开更多
关键词 Heterogeneous catalysis Acetylene semi-hydrogenation Pd single atom catalyst Pd ensembles Pd cluster Structure-activity relationship
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The influence of protic acid regulation of activated carbon on the performance of zinc catalysts in the acetylene acetoxylation 认领 引用
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作者 Qingle Wang Yuli Hou +3 位作者 Qinqin Wang Dekai Yuan Qianran Sun Bin Dai 《ENGINEERING Chemical Engineering》 SCIE EI CAS CSCD 2026年第2期85-95,共11页
Heteroatom-doped carbon-based materials are acknowledged as a promising approach to enhance catalytic activity through modifications to their electronic structure and chemical characteristics.In this study,phosphorus-... Heteroatom-doped carbon-based materials are acknowledged as a promising approach to enhance catalytic activity through modifications to their electronic structure and chemical characteristics.In this study,phosphorus-doped activated carbon(PAC)-supported zinc catalysts,rich in Lewis acid sites for acetylene acetoxylation,were synthesized using a cost-effective and sustainable method.Characterization showed P-doping reduces electron density around zinc,facilitating electron transfer from acetic acid to zinc and enhancing its adsorption.The electronegativity difference between phosphorus and carbon generates weak and Lewis acid sites,significantly boosting catalytic performance.PAC doping enhanced resistance to carbon deposits and slowed zinc loss,thereby improving catalyst stability and activity.The optimized Zn/0.01PAC catalyst achieved 80%conversion of acetic acid,demonstrating the critical role of Lewis acid sites.This work provides an efficient solid acid catalyst and establishes a universal strategy for precisely tuning activated carbon surface acidity,advancing industrial application prospects. 展开更多
关键词 Zn-based catalyst P-doping acid sites acetylation of acetylene industrial catalysis
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Ring formation mechanism of C4H3radical and acetylene in soot precursor formation 认领 引用
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作者 YANG Hongbin ZHANG Chunchang +1 位作者 XIA Wenwen YAO Li 《燃料化学学报（中英文）》 EI CAS CSCD 北大核心 2026年第4期96-106,共11页
This study systematically investigates the cyclization reaction mechanisms between n-C4H3(1-buten-3-yn-1-yl)and i-C4H3(2-buten-3-yn-1-yl)radicals with acetylene(C2H2)using density functional theory(D... This study systematically investigates the cyclization reaction mechanisms between n-C4H3(1-buten-3-yn-1-yl)and i-C4H3(2-buten-3-yn-1-yl)radicals with acetylene(C2H2)using density functional theory(DFT)and transition state theory(TST).The results reveal that the reaction of n-C4H3with acetylene proceeds via a radical chain mechanism through an additioncyclization pathway,yielding phenyl(sixmembered ring),fulvenyl(five-membered ring),and four-membered ring intermediates.The product formation rates follow the order:fulvenyl(five-membered ring)>phenyl(six-membered ring)>four-membered ring.For i-C4H3,the intermediate structures depend on the carbon position of i-C4H3where acetylene addition occurs:addition at the C2 position predominantly generates fulvenyl(five-membered ring)as the primary product,whereas addition at the C4 position may lead to phenyl(six-membered ring),fulvenyl(five-membered ring),or four-membered ring intermediates,with the four-membered ring forming most rapidly and the six-membered ring the slowest.Theoretical analyses demonstrate that the selectivity of reaction pathways is primarily governed by structural differences between the isomers.This work provides atomic-scale insights into the cyclization processes between acetylene and C4H3species,establishing a foundation for refining models of soot precursor formation. 展开更多
关键词 density functional theory(DFT) transition state theory(TST) n-C4H3 i-C4H3 acetylene(C2H2) soot precursors
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CO2-H2O co-electrolysis to CO/O2 for safe oxidative double carbonylation of ethylene/acetylene 认领 引用
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作者 Yanwei Cao Yunhao Qu +5 位作者 Bin Su Gongwei Wang Yang Huang Zhenmin Luo Lin Zhuang Lin He 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2025年第7期202-210,共9页
Upgrading carbon dioxide(CO2)into value-added bulk chemicals offers a dual-benefit strategy for the carbon neutrality and circular carbon economy.Herein,we develop an integrated CO2 valorization strategy that sy... Upgrading carbon dioxide(CO2)into value-added bulk chemicals offers a dual-benefit strategy for the carbon neutrality and circular carbon economy.Herein,we develop an integrated CO2 valorization strategy that synergizes CO2-H2O co-electrolysis(producing CO/O2 feeds)with oxidative double carbonylation of ethylene/acetylene to synthesize CO2-derived C4 diesters(dimethyl succinate,fumarate,and maleate).A group of versatile building blocks for manufacturing plasticizers,biodegradable polymers,and pharmaceutical intermediates.Remarkably,CO2 exhibits dual functionality:serving simultaneously as a CO/O2 source and an explosion suppressant during the oxidative carbonylation process.We systematically investigated the explosion-suppressing efficacy of CO2 in flammable gas mixtures(CO/O2,C2H4/CO/O2,and C2H2/CO/O2)across varying concentrations.Notably,the mixed gas stream from CO2/H2O co-electrolysis at an industrial-scale current densities of 400 mA/cm2,enabling direct utilization in oxidative double carbonylation reactions with exceptional compatibility and inherent safety.Extended applications were demonstrated through substrate scope expansion and gram-scale synthesis.This study establishes not only a safe protocol for oxidative carbonylation processes,but also opens an innovative pathway for sustainable CO2 valorization,including CO surrogate and explosion suppressant. 展开更多
关键词 Carbon dioxide Electrolysis Explosion suppressant Double Carbonylation Explosion limits Ethylene Acetylene
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Synergistic effect between nitrogen-doped sites and metal chloride for carbon supported extra-low mercury catalysts in acetylene hydrochlorination 认领 引用
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作者 Yiyang Qiu Chong Liu +4 位作者 Xueting Meng Yuesen Liu Jiangtao Fan Guojun Lan Ying Li 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2025年第3期145-154,共10页
Carbon-supported mercury catalysts are extensivelyemployed in calcium carbide-based polyvinyl chloride(PVC)industries,but the usage of mercury-based catalysts can pose an environmental threat due to the release of mer... Carbon-supported mercury catalysts are extensivelyemployed in calcium carbide-based polyvinyl chloride(PVC)industries,but the usage of mercury-based catalysts can pose an environmental threat due to the release of mercury into the surrounding area during the operation period.In this study,a highly active and stable mercury-based catalyst was developed,utilizing the nitrogen atom of the support as the anchor site to enhance the interaction between active sites(HgCl2)and the carbon support(N-AC).Thermal loss rate testing and thermogravimetric analysis results demonstrate that,compared to commercial activated carbon,N-doped carbon can effectively increase the heat stability of HgCl2.The obtained mercury-based catalysts(HgCl2/N-AC)exhibit significant catalytic performance,achieving 2.5 times the C2H2 conversion of conventional HgCl2/AC catalysts.Experimental analysis combined with theoretical calculations reveals that,contrary to the Eley-Rideal(ER)mechanism of HgCl2/AC,the HgCl2/N-AC catalyst follows the Langmuir-Hinshelwood(LH)adsorption mechanism.The nitrogen sites and HgCl2 on the catalyst enhance the adsorption capabilities of the HCl and C2H2,thereby improving the catalytic performance.Based on the modification of the active center by these solid ligands,the loading amount of HgCl2 on the catalyst can be further reduced from the current 6.5%to 3%.Considering the absence of successful industrial applications for mercury-free catalysts,and based on the current annual consumption of commercial mercury chloride catalysts in the PVC industry,the widespread adoption of this technology could annually reduce the usage of chlorine mercury by 500 tons,making a notable contribution to mercury compliance,reduction,and emissions control in China.It also serves as a bridge between mercury-free and low-mercury catalysts.Moreover,this solid ligand technology can assist in the application research of mercury-free catalysts. 展开更多
关键词 Acetylene hydrochlorination Activated carbon Catalyst support Mercury catalyst DFT calculation Kinetics
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Dual-ligand engineering over Au-based catalyst for efficient acetylene hydrochlorination 认领 引用
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作者 Yongsheng Xu Lisha Yao +7 位作者 Jian Li Yanzhao Dong Dongyang Xie Miaomiao Zhang Feng Li Yunsheng Dai Jinli Zhang Haiyang Zhang 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第3期422-426,共5页
Introducing ligand into the surface of gold(Au)-based catalyst has been recognized as an efficient strategy to enhance the performance of catalyst in acetylene hydrochlorination reaction.However,due to the multifactor... Introducing ligand into the surface of gold(Au)-based catalyst has been recognized as an efficient strategy to enhance the performance of catalyst in acetylene hydrochlorination reaction.However,due to the multifactorial deactivation,the usage of single type of ligand has limitations on the performance improvement.In this work,two types of ligands including a molecular 2-methylimidazole and an ionic cetrimonium are selected to protect Aun+species.After kinetics analysis,advanced characterization,and density functional theory simulation,we demonstrate the optimal interaction model between two ligands and Au species:Two 2-methylimidazole molecules are coordinated with high-valent Au species while cetrimonium is interacted via electrostatic interaction.Except the synergistic effect in the decrease of Au species reduction and agglomeration,the existence of molecular ligand greatly increases the adsorption of hydrogen chloride while the ionic ligand significantly inhibits the deposition of coke.Due to the positive effect of dual-ligands,we achieved 97.1%of acetylene conversion and 0.29 h−1 of deactivation rate under high gas hourly space velocity of acetylene.This work establishes a foundation to explore the property-activity relationships in Au-based catalyst via ligand engineering. 展开更多
关键词 Acetylene hydrochlorination Gold-based catalyst Dual-ligand engineering Catalytic performance enhancement
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Identifying the catalytic active site of durable Ru-based liquid-phase catalyst for acetylene hydrochlorination 认领 引用
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作者 Linfeng Li Bao Wang +5 位作者 Tiantong Zhang Xinyuan Wang Dingqiang Feng Wei Li Jiangjiexing Wu Jinli Zhang 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第10期348-352,共5页
A comprehensive understanding of the structure and dynamic evolution of catalytic active sites is vital for advancing the study of liquid-phase acetylene hydrochlorination.Here,we successfully developed a Ru-DIPEA/TMS... A comprehensive understanding of the structure and dynamic evolution of catalytic active sites is vital for advancing the study of liquid-phase acetylene hydrochlorination.Here,we successfully developed a Ru-DIPEA/TMS catalyst optimised through systematic composition and condition tuning,demonstrating exceptional performance with 95.5%C2H2conversion and sustaining over 91.1%activity along with nearly 100%selectivity for VCM during a continuous 900-h test.Using a combination of characterisation techniques,including UV–vis spectroscopy,FT-IR spectroscopy,X-ray photoelectron spectroscopy,singlecrystal X-ray diffraction,and X-ray absorption spectroscopy,along with density functional theory(DFT)calculations,the structure and dynamic behaviour of the active sites were thoroughly investigated under the synergistic influence of ligands and HCl.The results revealed that HCl activation induces a significant structural transformation of the active sites,leading to the formation of a hexacoordinate complex,Ru(CO)2C12(C6H15N·HCl)2.DFT calculations further elucidated the mechanism underlying active site formation,revealing that an increased electron density around the Ru centre and corresponding changes in its coordination environment play critical roles in enhancing catalyst stability and activity.This study contributes to a deeper understanding of the structural basis of active site evolution during acetylene hydrochlorination,offering both practical insights into industrial applications and foundational knowledge for advancing liquid-phase catalysis. 展开更多
关键词 Ru-based liquid-phase catalyst Active site idetification Activation mechanism Super stability Acetylene hydrochlorination
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Theoretical prediction of WS2-confined metal atoms for highly efficient acetylene hydrogenation to ethylene 认领 引用
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作者 Kelechi Uwakwe Huan Liu +2 位作者 Qiming Bing Liang Yu Dehui Deng 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2025年第9期221-229,共9页
Precise regulation of atomic and electronic structures of two-dimensional tungsten disulfide(WS2)is significant for rational design of high-performance and low-cost catalyst for acetylene hydrogenation to ethylene(... Precise regulation of atomic and electronic structures of two-dimensional tungsten disulfide(WS2)is significant for rational design of high-performance and low-cost catalyst for acetylene hydrogenation to ethylene(AHE),yet remains a major challenge.Herein,we report that by substituting a W atom of WS2 with a series of transition metal atoms,sulfur vacancy-confined Cu in the WS2 basal plane(Cu@WS2-Sv)is theoretically screened as a superior non-noble metal-based catalyst with higher activity,selectivity,and stability for the AHE than other candidates.The co-adsorption of C2H2 and H2 and hydrogenation of C2H3* to C2H4* are revealed as the key steps establishing a volcano-like activity trend among the candidates,which present Cu@WS2-Sv as the optimum catalyst combined with molecular dynamics and reaction kinetics analyses.The kinetically more favorable desorption of C2H4 than the over hydrogenation path validates a higher selectivity toward C2H4 over C2H6.Furthermore,a machine-learning model reveals the significant effect of d-electron number and electronegativity of the metal heteroatoms in modulating the AHE activity. 展开更多
关键词 First-principles calculation Acetylene hydrogenation Tungsten disulfide Sulfur vacancy confinement Electronic structure modulation
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Advances in metal-free carbon catalysts for acetylene hydrochlorination:From heteroatom doping to intrinsic defects over the past decade 认领 引用 被引量：2
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作者 Shuhao Wei Guojun Lan +3 位作者 Yiyang Qiu Di Lin Wei Kong Ying Li 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2025年第3期8-43,共36页
The development of metal-free carbon catalysts has garnered significant attention as a promising approach to address the challenges of sustainable catalysis,particularly in the replacement of toxic and environmentally... The development of metal-free carbon catalysts has garnered significant attention as a promising approach to address the challenges of sustainable catalysis,particularly in the replacement of toxic and environmentally hazardous mercury-based systems for the coal-based PVC industry.Within a decade of development,the catalytic performance of carbon catalysts has been improved greatly and even shows superiorities over metal catalysts in some cases,which have demonstrated great potential as sustainable alternatives to mercury catalysts.This review provides a comprehensive summary of the recent advancements in carbon catalysts for acetylene hydrochlorination.It encompasses a wide range of aspects,including the identification of active sites from heteroatom doping to intrinsic carbon defects,the various synthetic strategies employed,the reaction and deactivation mechanisms of carbon catalysts,and the current insights into the key challenges that are encountered on the journey from laboratory research to scalable commercialization within the field of carbon catalysts.The review offers foundational insights and practical guidelines for designing green carbon catalysts systems,not only for acetylene hydrochlorination but also for other heterogeneous catalytic reactions. 展开更多
关键词 Metal-free Carbon catalyst Acetylene hydrochlorination Heteroatom doping Defect engineering
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The curvature structure unlocks an ultra-efficient metal-free carbon catalyst surpassing gold for acetylene hydrochlorination 认领 引用 被引量：1
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作者 Shuhao Wei Ye Chen +10 位作者 Yiyang Qiu Wei Kong Di Lin Jiarong Li Guojun Lan Yi Jia Xiucheng Sun Zaizhe Cheng Jian Liu PHu Ying Li 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2025年第3期260-271,共12页
Metal-free carbon catalysts have garnered significant attention since their inception.Despite substantial advancements,including widely adopted strategies such as heteroatom doping and defect engineering,their catalyt... Metal-free carbon catalysts have garnered significant attention since their inception.Despite substantial advancements,including widely adopted strategies such as heteroatom doping and defect engineering,their catalytic performance remains inferior to that of metal-based catalysts.In this study,we have predicted and demonstrated that the curvature of carbon plays a pivotal role in the adsorption of acetylene and the overall catalytic performance.First-principles calculations suggest that a tip-enhanced local electric field at the defect site on the curved carbon catalyst enhances the reaction kinetics for acetylene hydrochlorination.The experimental results highlight the structural advantages of the curved defect site,revealing that high-curvature defective carbon(HCDC)demonstrates an adsorption capacity for acetylene that is almost two orders of magnitude higher than that of defective carbon.Notably,HCDC achieves an acetylene conversion of up to 90%at 220℃under a gas hourly space velocity of 300 h-1,significantly surpassing the performance of the benchmark 0.25%Au/AC catalyst.This proof-of-concept study reveals the fundamental mechanisms driving the superior performance of carbon catalysts with curved nanostructures and presents a straightforward,environmentally friendly method for large-scale production of carbon materials with precisely controlled nanostructures.It highlights the potential for commercializing metal-free carbon catalysts in acetylene hydrochlorination and related heterogenous catalytic reactions. 展开更多
关键词 Metal-free Carbon catalyst Curvature Acetylene hydrochlorination Carbocatalysis
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Catalytic effects of structural design in N-modified carbon materials for the hydrochlorination of acetylene 认领 引用 被引量：1
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作者 Yusheng Lu Chaofeng Huang +1 位作者 Zhigang Lei Mingyuan Zhu 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第8期487-491,共5页
Polyvinyl chloride is the most widely used general-purpose plastic and plays a vital role in various industries.Mercury-based catalysts severely limit the green sustainability of industry.Non-metallic carbon materials... Polyvinyl chloride is the most widely used general-purpose plastic and plays a vital role in various industries.Mercury-based catalysts severely limit the green sustainability of industry.Non-metallic carbon materials are very promising alternatives in acetylene hydrochlorination,but their stability remains a challenge of major concern at present.Based on the principle of green chemistry,structurally tunable and defect-rich carbon materials were synthesized by hydrothermal carbonization and pyrolysis using glucose as carbon source and m-phenylenediamine as nitrogen source and cross-linking agent.Experimental characterization and density functional theory confirmed that pyridinic N was the main active site.The introduction of N not only regulated the formation of the hierarchically porous structure of the carbon material,but also increased the adsorption of HCl and decreased the adsorption strength of C2H2.The synergistic effect of high N content and porous structure significantly enhanced the catalytic performance of the catalysts in acetylene hydrochlorination.The C2H2conversion was maintained at around98%after 100 h under the reaction conditions(T=220°C,GHSV(C2H2)=30 h-1,VHCl/VC2H2=1.15).Thus,the one-pot synthesis process used here is a good benchmark for future catalyst research. 展开更多
关键词 Acetylene hydrochlorination Hierarchically porous structure Structure modulation N-Modified carbon materials Pyridinic N One-pot hydrothermal process
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Active species in carbon nanotube nucleation from acetylene:Insights from nanoreactor molecular dynamics 认领 引用
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作者 LI Luotong LEI Tingyu +3 位作者 BAI Jiawei LIU Xingchen TENG Botao WEN Xiaodong 《燃料化学学报（中英文）》 EI CAS CSCD 北大核心 2025年第12期1843-1852,共10页
Carbon nanotube formation exemplifies atomically precise self-assembly,where atomic interactions dynamically engineer nanoscale architectures with emergent properties that transcend classical material boundaries.Howev... Carbon nanotube formation exemplifies atomically precise self-assembly,where atomic interactions dynamically engineer nanoscale architectures with emergent properties that transcend classical material boundaries.However,elucidating the transient molecular intermediates remains a critical mechanistic frontier.This study investigates the atomic-scale nucleation process of single-walled carbon nanotubes(SWCNTs)from acetylene on iron(Fe)clusters,utilizing GFN(-x)TB-based nanoreactor molecular dynamics simulations.The simulations reveal a consistent nucleation pathway,regardless of iron cluster size(Fe13,Fe38,Fe55),where the chemisorption and dissociation of acetylene molecules on the Fe clusters lead to the formation of C2H and C2intermediates.These species then undergo oligomerization,initiating the growth of carbon chains.As the chains cross-link and cyclize,five-membered carbon rings are preferentially formed,which eventually evolve into six-membered rings and more complex sp2-hybridized carbon networks,resembling the cap structures of nascent SWCNTs.Although the nucleation mechanism remains similar across all cluster sizes,larger clusters show enhanced catalytic activity,leading to higher molecular weight hydrocarbons and more extensive carbocyclic networks due to their higher density of active sites per reacting molecule.Crucially,the study highlights the role of C2H as the key active species in the carbon network formation process.These findings offer critical insights into the initial stages of SWCNT nucleation,contributing to a deeper understanding of the mechanisms driving SWCNT growth and guiding the development of optimized synthetic strategies. 展开更多
关键词 single-walled carbon nanotubes molecular dynamics simulation nucleation mechanism acetylene dissociation
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Cu0/Cuδ+site construction and its catalytic role in acetylene hydrochlorination 认领 引用
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作者 Junchen Peng Zhongyuan Guo +5 位作者 Dandan Dong Yusheng Lu Bao Wang Fangjie Lu Chaofeng Huang Bin Dai 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第8期466-472,共7页
In view of the dearth of active components and the unsatisfactory dispersion of Cu-based catalysts,it is imperative to undertake a detailed investigation of catalysts with enhanced catalytic performance.In order to ac... In view of the dearth of active components and the unsatisfactory dispersion of Cu-based catalysts,it is imperative to undertake a detailed investigation of catalysts with enhanced catalytic performance.In order to achieve a balance between the catalytic activity and stability in the reaction process,a series of P-atom doped Cu0/Cuδ+binary Cu-based catalysts were prepared by means of heteroatom introduction and heat treatment.The introduction of P enhanced the stability of Cu during heat treatment,thereby inhibiting the excessive agglomeration of Cu.The structure of the Cu0/Cuδ+binary catalyst was modified through heat treatment and HCl activation,and the relationship between its structure and catalytic activity was subsequently investigated.The activation process of HCl facilitated the conversion of the Cu0state to the Cu-Cl state and augmented the valence state of Cu.The valence modulation of the Cu site by HCl during the reaction prevented the over-reduction of the Cu site by acetylene and enhanced the stability of the catalyst.The 3Cu/5Cu P/AC-800 catalyst was operated for 50 h without significant deactivation under the reaction conditions of T=180°C,V(HCl)/V(C2H2)=1.15 and GHSV(C2H2)=180 h-1.This design strategy provides a novel reference point for further studies of Cu Cl2based catalysts for acetylene hydrochlorination. 展开更多
关键词 Acetylene hydrochlorination P-atom doped Cu0/Cuδ+binary catalyst HCl activation Heat treatment
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Exploring the Mechanism of Acetylenic Phenols from Selaginellae Herba in Treating Triple-Negative Breast Cancer Based on Network Pharmacology and Molecular Docking 认领 引用
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作者 Shuaicong NI Xiaolinmo MAHAI +5 位作者 Aji DIRI Hui XIONG Wanqiu HUANG Yuan LIU Xinjia YAN Jing WEN 《Medicinal Plant》 2025年第6期7-10,共4页
[Objectives]To investigate the anti-tumor molecular mechanism of acetylenic phenols against triple-negative breast cancer(TNBC)using network pharmacology and molecular docking approaches.[Methods]Based on team s previ... [Objectives]To investigate the anti-tumor molecular mechanism of acetylenic phenols against triple-negative breast cancer(TNBC)using network pharmacology and molecular docking approaches.[Methods]Based on team s previous in vitro activity screening,the most active acetylenic phenols were selected for further analysis.Genes associated with triple-negative breast cancer(TNBC)were retrieved from the GAD and OMIM databases.Using Cytoscape software,a compound-target-pathway interaction network was constructed to visualize the relationships between the acetylenic phenols,their potential targets,and related pathways.Functional enrichment analysis of GO terms and KEGG pathways was performed using the DAVID database to identify key signaling mechanisms.Furthermore,molecular docking was conducted to evaluate the binding interactions between the acetylenic phenols and the potential core targets.[Results]Acetylenic phenols exhibit potential anticancer effects by modulating multiple signaling pathways,including the PI3K-Akt pathway,cell cycle pathway,and breast cancer pathway,which are closely associated with the pathophysiological processes of triple-negative breast cancer(TNBC)such as cell proliferation,apoptosis,and cell cycle regulation.Molecular docking results indicated that acetylenic phenols bind effectively to their targets via hydrogen bonding,hydrophobic interactions,andπ-stacking,indicating strong binding affinity.[Conclusions]Acetylenic phenols exert anti-TNBC effects by modulating key targets,including EGFR,RAF1,ESR1,CHEK1,and CDC25C,and influencing associated signaling pathways.These findings reveal the molecular mechanism underlying their anti-TNBC activity and provide a theoretical foundation for the potential application of acetylenic phenols in TNBC treatment. 展开更多
关键词 Network pharmacology Molecular docking Triple-negative breast cancer(TNBC) Acetylenic phenols Selaginellae Herba
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Stability improvement of the Nieuwland catalyst in the dimerization of acetylene to monovinylacetylene 认领 引用 被引量：8
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作者 Jianguo Liu Yizan Zuo +2 位作者 Minghan Han Zhanwen Wang Dezheng Wang 《Journal of Natural Gas Chemistry》 CSCD 2012年第5期495-500,共6页
In the process of dimerization of acetylene to produce monovinylacetylene （MVA）,the loss of active component CuCl in the Nieuwland catalyst due to the formation of a dark red precipitate was investigated.The formula... In the process of dimerization of acetylene to produce monovinylacetylene （MVA）,the loss of active component CuCl in the Nieuwland catalyst due to the formation of a dark red precipitate was investigated.The formula of the precipitate was CuCl·2C2H2·1/5NH 3,and it was presumed to be formed by the combination of NH 3,C2H2 and [Cu]-acetylene π-complex,which was an intermediate in the dimerization reaction.The addition of hydrochloric acid into the catalyst can reduce the formation of precipitate,whereas excessive H＋ is unfavorable to the dimerization reaction of acetylene.To balance between high acetylene conversion and low loss rate of CuCl,the optimum mass percentage of HCl in the added hydrochloric acid was determined.The result showed the optimum mass percentage of HCl decreased from 5.0% to 3.2% when the space velocity of acetylene was from 140 h-1 to 360 h-1.The result in this work also indicated the pH of the Nieuwland catalyst should be kept in the range of 5.80-5.97 during the reaction process,which was good for both catalyst life and acetylene conversion. 展开更多
关键词 monovinylacetylene dimerization reaction Nieuwland catalyst acetylene stability
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Stabilizing supported gold catalysts in acetylene hydrochlorination by constructing an acetylene–deficient reaction phase 认领 引用 被引量：3
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作者 Bolin Wang Yuxue Yue +7 位作者 Saisai Wang Shujuan Shao Zhi Chen Xianhua Fang Xiangxue Pang Zhiyan Pan Jia Zhao Xiaonian Li 《Green Energy & Environment》 SCIE EI CAS CSCD 2021年第1期9-14,共6页
In the process of acetylene hydrochlorination,the rapid deactivation of supported gold(Au)catalysts by acetylene is still a huge challenge.Here,we provide an innovative strategy for constructing an acetylene–deficien... In the process of acetylene hydrochlorination,the rapid deactivation of supported gold(Au)catalysts by acetylene is still a huge challenge.Here,we provide an innovative strategy for constructing an acetylene–deficient reaction phase on the active site by coating an ionic liquid film on the Au(H2O)/C surface.The reactant ratio of C2H2 to HCl in this acetylene–deficient reaction phase is 1:132,in contrast to the 1:1 M ratio in the gas phase,thus boosting the catalytic stability of Au(H2O)/C catalysts.The kinetic and theoretical analysis showed that the reduction of cationic gold by C2H2 and the generation of carbon deposition can be inhibited in this constructed reaction phase during reaction.The current work not only broadens the scope of supported Au catalysts in acetylene hydrochlorination,but also verifies the perspective of the tunability of stoichiometric balance,which can be used in other catalytic applications. 展开更多
关键词 Supported Au catalysts Acetylene-deficient Reaction phase Acetylene hydrochlorination
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Active carbon supported S-promoted Bi catalysts for acetylene hydrochlorination reaction 认领 引用 被引量：5
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作者 Di Hu Lu Wang +1 位作者 Feng Wang Jide Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第9期1413-1416,共4页
In the present work, the sulfur doped bismuth-based catalysts were prepared by incipient wetness impregnation method and used for the hydrochlorination of acetylene to vinyl chloride monomer （VCM） in a fixed-bed rea... In the present work, the sulfur doped bismuth-based catalysts were prepared by incipient wetness impregnation method and used for the hydrochlorination of acetylene to vinyl chloride monomer （VCM） in a fixed-bed reactor. The effect of introduction of S was characterized by N2 adsorption-desorption, powder X-ray diffraction, transmission electron microscopy, thermogravimetric analysis, temperature-programmed reduction and X-ray photoelectron spectroscopy. The characterization results indicated that the doping of S resulted in the increase of Brunauer-Emmett-Teller （BET） surface areas and decrease of active species particle size for the Bi-based catalysts, which led to more accessible active sites, and consequently boosted the catalytic hydrochlorination activity. The effect of H2SO4 concentration on the activity of this type catalyst was examined, and the results showed that there is an optimal loading of H2SO4 （S/Bi=0.5 mol/mol）, at which the conversion of C2H2 was enhanced to 81% under the reaction condition and coke deposition is a main reason for the deactivation of catalyst. 展开更多
关键词 Bi catalyst Acetylene hydrochlorination Sulfur doped Active carbon Acetylene conversion
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Pd/ZnO catalysts with different origins for high chemoselectivity in acetylene semi-hydrogenation 认领 引用 被引量：13
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作者 周慧然 杨小峰 +7 位作者 王爱琴 苗澍 刘晓艳 潘晓丽 苏杨 李林 谭媛 张涛 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2016年第5期692-699,共8页
The heterogeneity of active sites is the main obstacle for selectivity control in heterogeneous catalysis.Single atom catalysts（SACs） with homogeneous isolated active sites are highly desired in chemoselective trans... The heterogeneity of active sites is the main obstacle for selectivity control in heterogeneous catalysis.Single atom catalysts（SACs） with homogeneous isolated active sites are highly desired in chemoselective transformations. In this work, a Pd1/ZnO catalyst with single‐atom dispersion of Pd active sites was achieved by decreasing the Pd loading and reducing the sample at a relatively low temperature. The Pd1/ZnO SAC exhibited excellent catalytic performance in the chemoselective hydrogenation of acetylene with comparable chemoselectivity to that of PdZn intermetallic catalysts and a greatly enhanced utilization of Pd metal. Such unusual behaviors of the Pd1/ZnO SAC in acetylene semi‐hydrogenation were ascribed to the high‐valent single Pd active sites, which could promote electrostatic interactions with acetylene but restrain undesired ethylene hydrogenation via the spatial restrictions of σ‐chemical bonding toward ethylene. 展开更多
关键词 Single atom catalyst Acetylene semi-hydrogenation Chemoselectivity Palladium Zinc oxide
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Effect of IB-metal on Ni/SiO2 catalyst for selective hydrogenation of acetylene 认领 引用 被引量：10
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作者 Hua Liu Mengqian Chai +5 位作者 Guangxian Pei Xiaoyan Liu Lin Li Leilei Kang Aiqin Wang Tao Zhang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2020年第7期1099-1108,共10页
The IB metal(Au,Ag and Cu)alloyed Pd single atom catalysts had been proved to be efficient in promoting the selectivity for hydrogenation of acetylene to ethylene.As a base metal in the same group as Pd,the Ni-based c... The IB metal(Au,Ag and Cu)alloyed Pd single atom catalysts had been proved to be efficient in promoting the selectivity for hydrogenation of acetylene to ethylene.As a base metal in the same group as Pd,the Ni-based catalysts are also active for hydrogenation reactions.Herein,the effects of the IB metals on the Ni/SiO2 catalyst for the selective hydrogenation of acetylene were systematically studied.Different from the Pd/SiO2 catalyst,the monometallic Ni/SiO2 catalyst is not active at low temperatures.The addition of the IB metals to the Ni/SiO2 catalysts can greatly enhance the activity.Besides,the catalytic activity of the AuNix/SiO2 and CuNix/SiO2 catalysts increase with the reduction temperature,while the AgNix/SiO2 catalysts are not sensitive to the pretreatment temperature.The origin of the effect of the different IB metals on the Ni-based catalysts for selective hydrogenation of acetylene is discussed based on the characterizations by XRD,TPR and microcalorimetric measurements. 展开更多
关键词 Acetylene Selective hydrogenation Ethylene Ni IB metals
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