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Occurrence state, occupying sites and coordination structure of rare earth elements in phosphorite 认领 引用
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作者 Jun Xie Chao Wang +1 位作者 Qin Zhang Fanfei Min 《Journal of Rare Earths》 SCIE EI CAS CSCD 2025年第9期2016-2028,共13页
Rare earth elements(REEs) are associated with phosphorite,which is an important strategic reserve resource.During sorting process of phosphorite,REEs may move with specific host minerals,however,occurrence state and m... Rare earth elements(REEs) are associated with phosphorite,which is an important strategic reserve resource.During sorting process of phosphorite,REEs may move with specific host minerals,however,occurrence state and moving pattern of REEs from rock to products are still unclear,which limits separation and enrichment of REEs from phosphorite.Mappings of scanning electron microscope(SEM) and electron probe X-ray micro-analyzer(EPMA) of REEs are highly consistent with those of calcium and phosphorus,and complementary with that of magnesium,which indicates that fluorapatite(Fap) is the main host mineral of REEs.The results of flotation and leaching experiments further indicate that REEs are enriched along with Fap from phosphorite to products.Occupied sites and occupation number of REEs were obtained by X-ray diffraction(XRD) refinement based on the Rietveld method.La,Ce,Nd,and Y can occupy both Ca1 and Ca2 sites.The ratios of La,Ce,Nd,and Y at Ca2 and Cal sites are 4.20,3.70,3.00,and 1.33,showing a decreasing trend,indicating that La,Ce,and Nd tend to occupy Ca2 sites,while Y tends to occupy Ca1 sites.X-ray absorption fine structure(XAFS) shows that REEs mainly form coordinate structures with oxygen and fluorine,which is a direct evidence that REEs replace calcium(Ⅱ) in phosphorite in an isomorphism form.Coordination structure and polyhedral configuration analysis indicate that substitution degree of La,Ce,Nd,and Y is Y> La> Ce≈Nd from easy to difficult at Cal and Ca2 sites.The research enriches the mineralization theory of REEs-bearing phosphorite and provides certain theoretical guidance for selective enrichment of REEs from phosphorite. 展开更多
关键词 Phosphorite Rare earth elements Occurrence state Coordination structure X-ray absorption fine structure
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Principles of coordination structure design of single-atom catalysts in electrocatalytic oxygen reduction reaction 认领 引用 被引量：4
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作者 Shi-Hang Zhao Yuan Pan 《Rare Metals》 SCIE EI CAS CSCD 2025年第5期2900-2920,共21页
Proton exchange membrane fuel cells have been identified as a potentially valuable technology for the efficient conversion of hydrogen energy into electrical energy.Nevertheless,one significant constraint on the perfo... Proton exchange membrane fuel cells have been identified as a potentially valuable technology for the efficient conversion of hydrogen energy into electrical energy.Nevertheless,one significant constraint on the performance of fuel cells is the oxygen reduction reaction(ORR).It is meaningful to progress the development of representative ORR electrocatalysts.In recent times,there has been an intensified focus on single-atom catalysts(SACs)due to the advantages of homogeneous distribution and high atom utilization efficiency.In particular,the coordination structure of metal sites plays an important role in the electrochemical performance of SACs.However,the relationship between coordination structures and catalytic performance remains unclear.In this review,we summarized the research progress on SACs in electrocatalytic ORR in recent years.Then the structure-activity relationship in the symmetric and asymmetric coordination structures of SACs was clarified.We further proposed rational design principles for regulating the coordination structure of SACs.Finally,the opportunities and challenges were discussed. 展开更多
关键词 Oxygen reduction reaction Single-atom catalysis Coordination structure Electrocatalysis Proton exchange membrane fuel cell
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The role of Si coordination structures in the catalytic properties and durability of Cu-SAPO-34 as NH3-SCR catalyst for NOx reduction 认领 引用 被引量：3
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作者 Zhen Chen Ce Bian +1 位作者 Chi Fan Tao Li 《Chinese Chemical Letters》 SCIE CAS CSCD 2022年第2期893-897,共5页
Si coordination structures have been proven to greatly influence the ammonia-selective catalytic reduc-tion(NH3-SCR)catalytic properties and the hydrothermal stability of Cu-based silicoaluminophosphate-form cataly... Si coordination structures have been proven to greatly influence the ammonia-selective catalytic reduc-tion(NH3-SCR)catalytic properties and the hydrothermal stability of Cu-based silicoaluminophosphate-form catalysts.However,the role of various Si coordination structures in the NH3-SCR reaction over Cu-SAPO-34 catalyst remains unknown.Herein,a batch of Cu-SAPO-34 samples with various Si contents was synthesized via a one-pot method to study the role of Si coordination structures in the NH3-SCR catalytic properties and hydrothermal stability.Cu/34-2 with the highest proportion of Si(xOAl)(x=1~3)struc-tures exhibits remarkable durability with 90%NO reduction efficiency within 200~450℃ even after a hydrothermal aging treatment at 850℃.In contrast,Cu/34-1 and Cu/34-4 with the highest proportions of Si(4OAl)and Si(0OAl)structures,respectively,are significantly deactivated by the same hydrothermal treatment.To better understand this phenomenon,the relationship between the Si coordination struc-tures and SCR performance is established using characterization techniques and kinetics measurements.Results reveal that a high content of Si(4OAl)and Si(0OAl)is detrimental to the hydrothermal stability of Cu-SAPO-34 catalyst.However,Si(x OAl)(x=1~3)structures are conducive to the stabilization of isolated Cu2+,thus enhancing the stability to severe hydrothermal treatment. 展开更多
关键词 NOx NH3-SCR Cu-SAPO-34 Si coordination structure Hydrothermal stability
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Relationship between Coordination Structure and Biological Activity of Copper(II) Nicotinate 认领 引用 被引量：5
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作者 CHEN Qiang LI Qing-Lu 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2006年第9期1141-1147,共7页
The copper（Ⅱ） complexes of pyridine-3-carboxylic acid （nicotinic acid） and pyridine-2-carboxylic acid （isonicotinic acid） were synthesized, and their structures were characterized by elemental analysis, infrare... The copper（Ⅱ） complexes of pyridine-3-carboxylic acid （nicotinic acid） and pyridine-2-carboxylic acid （isonicotinic acid） were synthesized, and their structures were characterized by elemental analysis, infrared spectrum, powder X-ray diffraction and so on. The results show that under experimental conditions, the ligands of synthesized copper nicotinate and copper isonicotinate are coordinated simultaneity with copper（Ⅱ） via the nitrogen of pyridine group and an oxygen of carboxylic acid group to form bidentate chelates. The crystal of copper nicotinate with two six-membered chelate rings belongs to monoclinic system, while that of copper isonicotinate having two five-membered chelate rings is of triclinic system. The tests show that the biological activities, such as the improvement of feed utilization, growth, anti-oxidation ability of organism and disease-resistant power, are different when copper nicotinate, copper inicotinate, copper-lysine chelate, copper-methionine chelate and copper sulphate are added in pig＇s feed, respectively. Due to its higher biological activity, less pollution and lower toxicity, copper nicotinate has wide potential applications as a feed additive. 展开更多
关键词 pyridine-3-carboxylic acid （copper nicotinate） copper pyridine-2-carboxylic acid （copper isonicotinate） copper coordination structure toxicity growth-promoting enzyme activity
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Revealing the effect of electrolyte coordination structures on the intercalation chemistry of batteries 认领 引用
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作者 Chao Wang Xianjin Li +6 位作者 Guiming Zhong Caixia Meng Shiwen Li Guohui Zhang Yanxiao Ning Xianfeng Li Qiang Fu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第6期149-156,I0006,共8页
In-depth understanding of the electrolyte-dependent intercalation chemistry in batteries through direct operando/in situ characterizations is crucial for the development of the high-performance batteries.Herein,taking... In-depth understanding of the electrolyte-dependent intercalation chemistry in batteries through direct operando/in situ characterizations is crucial for the development of the high-performance batteries.Herein,taking the Al/graphite battery as a model system,the effect of electrolyte coordination structure on the intercalation processes has been investigated over the batteries with either 1-hexyl-3-methylimidazolium chloride(HMICl)-AlCl3 or 1-ethyl-3-methylimidazolium chloride(EMICl)-AlCl3 ionic liquid electrolyte using operando X-ray photoelectron spectroscopy(XPS)and X-ray diffraction.With a weaker anion-cation interaction in HMI-based electrolyte,the XPS-derived atomic ratio between cointercalated N and intercalated Al is 0.9,which is lower than 1.6 for EMI-based electrolyte.Attributed to the additional de-solvation process,the batteries with the HMI-based electrolyte show a lower ionic diffusion rate,capacity,and cycling performance,which agree with the operando characterization results.Our findings highlight the critical role of the electrolyte coordination structure on the(co-)intercalation chemistry. 展开更多
关键词 Operando surface characterization Electrolyte coordination structure De-solvation Intercalation chemistry
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Coordination Structure of Aluminum in Magnesium Aluminum Hydroxide Studied by (27)Al NMR 认领 引用
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作者 Shu Hua HAN Wan Guo HOU +1 位作者 Wen Xiu DANG Jun XU 《Chinese Chemical Letters》 SCIE CAS 2003年第6期605-608,共4页
The coordination structure of aluminum in magnesium aluminum hydroxide was studied by 27Al NMR. The result showed that tetrahedral aluminum (AlIV) existed in magnesium aluminum hydroxide, and the contents of AlIV incr... The coordination structure of aluminum in magnesium aluminum hydroxide was studied by 27Al NMR. The result showed that tetrahedral aluminum (AlIV) existed in magnesium aluminum hydroxide, and the contents of AlIV increased with the increase of the ratio of Al/Mg and with the peptizing temperature. AlIV originated from the so-called Al13 polymer with the structure of one Al tetrahedron surrounded by twelve Al octahedrons. 展开更多
关键词 Coordination structure magnesium aluminum hydroxide 27Al NMR.
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Engineering the coordination structure of Cu for enhanced photocatalytic production of C1 chemicals from glucose 认领 引用
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作者 Lulu Sun Shiyang Liu +3 位作者 Taifeng Liu Dongqiang Lei Nengchao Luo Feng Wang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2024年第8期234-243,共10页
Photocatalytic decomposition of sugars is a promising way of providing H2,CO,and HCOOH as sus-tainable energy vectors.However,the production of C1 chemicals requires the cleavage of robust C−C bonds in sugars wi... Photocatalytic decomposition of sugars is a promising way of providing H2,CO,and HCOOH as sus-tainable energy vectors.However,the production of C1 chemicals requires the cleavage of robust C−C bonds in sugars with concurrent production of H2,which remains challenging.Here,the photo-catalytic activity for glucose decomposition to HCOOH,CO(C1 chemicals),and H2 on Cu/TiO2was enhanced by nitrogen doping.Owing to nitrogen doping,atomically dispersed and stable Cu sites resistant to light irradiation are formed on Cu/TiO2.The electronic interaction between Cu and nitrogen ions originates valence band structure and defect levels composed of N 2p orbit,distinct from undoped Cu/TiO2.Therefore,the lifetime of charge carriers is prolonged,resulting in the pro-duction of C1 chemicals and H2 with productivities 1.7 and 2.1 folds that of Cu/TiO2.This work pro-vides a strategy to design coordinatively stable Cu ions for photocatalytic biomass conversion. 展开更多
关键词 Cu photocatalyst Coordination structure Biomass C−C bond C1 chemicals
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XAFS Study of Coordination Structure of Cu(L-His)2 in Solution 认领 引用
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作者 潘妍 张立云 刘扬中 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2011年第4期451-456,I0004,共6页
Multiple coordination modes are present copper coordination environment varies in the CuII-histidine complex in solution and the with pH. In this work, we have investigated the coordination geometry of Cu（His）2 comp... Multiple coordination modes are present copper coordination environment varies in the CuII-histidine complex in solution and the with pH. In this work, we have investigated the coordination geometry of Cu（His）2 complex using X-ray absorption fine structure （XAFS） analysis. Copper K-edge XAFS spectra were acquired on aqueous Cu2＋ samples with his- tidine at different pH values. The coordination environments were further confirmed by chemically modified histidine. Results show that the caboxylate groups coordinate at acidic condition, while amino and imidazole nitrogens get coordinated at higher pH. For the co- ordination geometry of Cu（His）2 in solution at physiological pH, the sixfold coordination is preferentially formed, while the fivefold coordination can co-exist in equilibrium. 展开更多
关键词 X-ray absorption fine structure Coordination structure Copper Histidine Chemical modification pH
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Multinuclear metal-organic coordination structures containing metal-cluster nodes studied by scanning tunneling microscopy 认领 引用
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作者 Yansong Wang Xin Li +4 位作者 Qianxi Yang Qian Shen Yang He Yajie Zhang Yongfeng Wang 《Fundamental Research》 CSCD 2025年第4期1524-1537,共14页
Embedding metal clusters in surface-supported metal-organic frameworks gives rise to multinuclear metal-organic coordination structures(MMOCs).The controllable configurations,exposed clusters,and multilevel interactio... Embedding metal clusters in surface-supported metal-organic frameworks gives rise to multinuclear metal-organic coordination structures(MMOCs).The controllable configurations,exposed clusters,and multilevel interactions of MMOCs imply numerous potential applications,such as in catalysis,light-energy conversion,spintronics,and molecular electronics.Thus,the fabrication of MMOCs has been investigated extensively.According to the formation mechanism of metal clusters,we summarize five types of MMOCs.Attractive properties,e.g.,magnetism,charge transfer and chirality,emerge in these systems.The surface-supported feature enables researchers to detect these properties via surface-sensitive techniques,such as scanning tunneling microscopy/spectroscopy,X-ray photoelectron spectroscopy,noncontact atomic force microscopy and local contact potential difference measurement.In addition,the results obtained from density functional theory calculations can be mutually verified with experiments.These studies pave the way for further applications of MMOCs. 展开更多
关键词 Multinuclear metal-organic coordination structures Metal clusters Surface self-assembly Metal-metal bond Scanning tunneling microscopy
Optimizing reaction intermediate adsorption by engineering the coordination structure of single-atom Fe–N5–C electrocatalysts for efficient oxygen reduction 认领 引用 被引量：4
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作者 Yujun Wu Xiaoyang Wang +3 位作者 Bianbian Tian Wei Shuang Zhengyu Bai Lin Yang 《Inorganic Chemistry Frontiers》 SCIE EI 2023年第14期4209-4220,共12页
Optimizing the adsorption energy of intermediates by precisely modulating the coordination structure of single-atom M–Nx–C electrocatalysts to significantly improve the oxygen reduction reaction(ORR)performance s... Optimizing the adsorption energy of intermediates by precisely modulating the coordination structure of single-atom M–Nx–C electrocatalysts to significantly improve the oxygen reduction reaction(ORR)performance still remains a great challenge.In this work,guided by density functional theory(DFT)calculations,an axial coordination FeN5 single-atom catalyst was constructed by way of an FeN4 species anchored with the N atom from nitrogen-doped graphene to promote the ORR catalytic performance.The special coordination structure of FeN5 can significantly optimize the adsorption of the reaction intermediate and reduce the overpotential of the ORR process compared to that of the FeN4 planar structure,which is commonly used.Hence,the constructed axial coordination FeN5 single-atom catalyst shows extraordinary ORR catalytic performance(Eonset/Ehalf-wave=0.992/0.916 V vs.reversible hydrogen electrode(RHE),JL=6.06 mA cm−2 and a 93.9%current retention after 15 h)and a maximum power density of 141 mW cm−2 in a zinc–air battery,which is superior to those of commercial Pt/C.These findings provide new insights into the construction of high-efficiency ORR catalysts from the design of a single atom coordination environment. 展开更多
关键词 optimizing adsorption energy modulating coordination structure n atom single atom catalysts orr catalytic coordination structure oxygen reduction reaction oxygen reduction
Realizing efficient broadband near-infrared emission under blue light excitation in Sb3+-doped zero-dimensional organic tin(Ⅳ)-based metal halides via coordination structure modulation 认领 引用
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作者 Bao Ke Hui Peng +6 位作者 Yongqi Yang Chengzhi Yang Shangfei Yao Arfan Bukhtiar Qilin Wei Jialong Zhao Bingsuo Zou 《Inorganic Chemistry Frontiers》 SCIE EI 2024年第22期7979-7990,共12页
Realizing Sb3+-activated efficient broadband near-infrared(NIR)emission under blue light excitation remains a significant challenge in lead-free metal halides.To overcome the above difficulties,a coordination struc... Realizing Sb3+-activated efficient broadband near-infrared(NIR)emission under blue light excitation remains a significant challenge in lead-free metal halides.To overcome the above difficulties,a coordination structure modulation strategy was adopted,and the broadband NIR emission under blue light excitation was achieved in Sb3+-doped zero-dimensional(0D)organic tin(Ⅳ)bromide. 展开更多
关键词 blue light excitation zero dimensional organic tin based metal halides coordination structure modulation strategy coordination structure modulation broadband near infrared emission broadband nir emission
Coordination structure dominated performance of single-atomic Pt catalyst for anti-Markovnikov hydroboration of alkenes 认领 引用 被引量：23
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作者 Qi Xu ChenXi Guo +10 位作者 Shubo Tian Tian Zhang Wenxing Chen Weng-Chon Cheong Lin Gu Lirong Zheng Jianping Xiao Qiang Liu Bijie Li Dingsheng Wang Yadong Li 《Science China Materials》 SCIE EI CAS CSCD 2020年第6期972-981,共10页
The rational design of efficient single-atomic(SA)catalysts is essential and highly desirable but impeded by the lack of sufficient acknowledge between structure and property.To this end,it is critical to clarify the ... The rational design of efficient single-atomic(SA)catalysts is essential and highly desirable but impeded by the lack of sufficient acknowledge between structure and property.To this end,it is critical to clarify the effect of the coordination structure of active metal centers on the catalytic activities for the design of such catalysts.Here,we report that different coordination structures of SA Pt catalysts can dramatically influence their activities for anti-Markovnikov hydroboration of alkenes.Compared with the other two coordination structures(Pt-N4 and Pt-O2),the SA Pt species coordinated with three O atoms(Pt-O3)display the highest turnover number value of 3288 for the hydroboration reaction to access the important alkylboronic esters.Density functional theory calculations reveal that a superior catalytic activity can be expected for alkene hydroboration over the three O coordinated Pt species due to the lowest reaction energy(ΔG)limiting step from the reaction phase diagram. 展开更多
关键词 single-atomic Pt catalyst coordination structure anti-Markovnikov hydroboration of alkenes DFT calculations
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Tuned single atom coordination structures mediated by polarization force and sulfur anions for photovoltaics 认领 引用 被引量：4
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作者 Hongyu Jing Zhengyan Zhao +6 位作者 Chunyang Zhang Wei Liu Danyang Wu Chao Zhu Ce Hao Jiangwei Zhang Yantao Shi 《Nano Research》 SCIE EI CSCD 2021年第11期4025-4032,共8页
Impeding high temperature sintering is challengeable for synthesis of carbon-supported single-atom catalysts (C-SACs), which requires high-cost precursor and strictly-controlled procedures. Herein, by virtue of the ul... Impeding high temperature sintering is challengeable for synthesis of carbon-supported single-atom catalysts (C-SACs), which requires high-cost precursor and strictly-controlled procedures. Herein, by virtue of the ultrastrong polarity of salt melts, sintering of metal atoms is effectively suppressed. Meanwhile, doping with inorganic sulfur anions not only produces sufficient anchoring sites to achieve high loading of atomically dispersed Co up to 13.85 wt.%, but also enables their electronic and geometric structures to be well tuned. When served as a cathode catalyst in dye-sensitized solar cells, the C-SAC with Co-N4-S2 moieties exhibits high activity towards the iodide reduction reaction (IRR), achieving a higher power conversion efficiency than that of conventional Pt counterpart. Density function theory (DFT) calculations revealed that the superior IRR activity was ascribed to the unique structure of Co-N4-S2 moieties with lower reaction barriers and moderate binding energy of iodine on the Co center, which was beneficial to I2 dissociation. 展开更多
关键词 inorganic sulfur ions coordination structure regulating anti-sintering dye-sensitized solar cells
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Rapid preparation of a Fe coordination structure adjustable ORR catalyst using microwaves with a half-wave potential above 0.9 V 认领 引用 被引量：1
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作者 Qingtao Wang Xia Hu +4 位作者 Kai Cui Yanxia Wu Guofu Ma Ziqiang Lei Shufang Ren 《Inorganic Chemistry Frontiers》 SCIE EI 2024年第17期5666-5673,共8页
An oxygen reduction reaction(ORR)catalyst is a crucial component of metal–air batteries.Herein,modified carbon nanotubes are used to support iron phthalocyanine,followed by the fabrication of single-atom and cluster ... An oxygen reduction reaction(ORR)catalyst is a crucial component of metal–air batteries.Herein,modified carbon nanotubes are used to support iron phthalocyanine,followed by the fabrication of single-atom and cluster coexisting catalysts by the fast microwave method.The two catalysts have Fe–N5and Fe–P–N4coordination structures,respectively.Electrochemical tests show that the FeNC/Fe–N5–C and FeNC/Fe–P–N4–C catalysts have half-wave potentials of 0.906 and 0.886 V in an alkaline solvent,respectively.The Zn–air battery prepared with the FeNC/Fe–N5–C catalyst has a specific capacity of 791 mA h g−1and a maximum power density of 190 mW cm−2.DFT calculations show that the axial coordination bonds in FeNC/Fe–N5–C and FeNC/Fe–P–N4–C are conducive to the acceleration of the transfer of electrons.The d-band centers of the axial coordination Fe–N5and Fe–P–N4are closer to the Fermi level,confirming that the presence of the axial coordination bonds enhances the adsorption of the reaction intermediates and reduces the ORR barriers. 展开更多
关键词 fast microwave methodthe Microwave method iron phthalocyaninefollowed Fe coordination structure Modified carbon nanotubes metal air batterieshereinmodified carbon nanotubes oxygen reduction alkaline solventrespectively
A Merge-Based Account of Hierarchical Asymmetry in English Coordinate Structures 认领 引用
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作者 YAO Shuchao 《Journal of Literature and Art Studies》 2026年第4期272-279,共8页
Coordinate structures are traditionally treated as symmetric constructions in which conjuncts are parallel in category,hierarchical status,and function.This assumption,however,is empirically inadequate:English coordin... Coordinate structures are traditionally treated as symmetric constructions in which conjuncts are parallel in category,hierarchical status,and function.This assumption,however,is empirically inadequate:English coordination exhibits systematic hierarchical non-parallelism among conjuncts with respect to structural position,sharing relations,and interpretive burden-asymmetries irreducible to surface categorial mismatch.Despite substantial generative work on coordination,no existing account has determined which asymmetry type demands which structure-building operation,or whether such distinctions can be established on language-internal grounds alone.This article addresses that gap through four empirical domains in English:unlike-category coordination,irreversible ordering,Across-the-Board(ATB)extraction and the Coordinate Structure Constraint(CSC),and the syntax-semantics subordination mismatch.These domains are shown to instantiate three structurally distinct asymmetry types,evaluated against ordinary Merge,pair-Merge,and Parallel Merge,with the movement/base-generation distinction and lexicalized dependency as boundary conditions.No single Merge operation proves sufficient:Ordinary Merge provides a baseline for unlike-category structures but fails to derive ordering restrictions or shared-structure dependencies;pair-Merge better handles adjunction-like augmentation asymmetries;and Parallel Merge offers the most principled account of ATB phenomena through multidominance.The article concludes that the three asymmetry types are irreducible to a single structural source,and that this irreducibility constitutes the primary diagnostic for differentiating among Merge paths within a single language. 展开更多
关键词 coordinate structures hierarchical asymmetry Merge pair-Merge Parallel Merge syntax-semantics interface
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Coordination Tailoring of Pt Single-Atom Catalysts at Room Temperature and Their Exceptional Performance in Hydrogen Evolution Reaction 认领 引用
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作者 Joo-Won Lee Haleem Ud Din +4 位作者 Taehun Im Chang-Kyu Hwang Jong Min Kim Jung-Hoon Lee Sohee Jeong 《Carbon Energy》 SCIE EI CSCD 2025年第5期114-125,共12页
Single-atom catalysts(SACs)have garnered interest in designing their ligand environments,facilitating the modification of single catalytic sites toward high activity and selectivity.Despite various synthetic approache... Single-atom catalysts(SACs)have garnered interest in designing their ligand environments,facilitating the modification of single catalytic sites toward high activity and selectivity.Despite various synthetic approaches,it remains challenging to achieve a catalytically favorable coordination structure simultaneously with the feasible formation of SACs at low temperatures.Here,a new type of coordination structure for Pt SACs is introduced to offer a highly efficient hydrogen evolution reaction(HER)catalyst,where Pt SACs are readily fabricated by atomically confining PtCl2on chemically driven NO2sites in two-dimensional nitrogen-doped carbon nanosheets at room temperature.The resultant Pt SACs form the NO2-Pt-Cl2coordination structure with an atomic dispersion,as revealed by X-ray spectroscopy and transmission electron microscopy investigations.Moreover,our first-principles density functional theory(DFT)calculations show strong interactions in the coordination by computing the binding energy and charge density difference between PtCl2and NO2.Pt SACs,established on the NO2-functionalized carbon support,demonstrate the onset potential of 25 mV,Tafel slope of 40 mV dec-1,and high specific activity of 1.35 A mgPt-1.Importantly,the Pt SACs also exhibit long-term stability up to 110 h,which is a significant advance in the field of single-atom Pt catalysts.The newly developed coordination structure of Pt SACs features a single Pt active center,providing hydrogen binding ability comparable to that of Pt(111),enhanced long-term durability due to strong metal-support interactions,and the advantage of room-temperature fabrication. 展开更多
关键词 coordination structures density functional theory hydrogen evolution reaction nitrogen-doped carbon materials single-atom catalysts
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Integrating controlled synthesis and theory for revealing of active site structure of single-atom nickel catalysts in electrochemical CO2reduction 认领 引用
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作者 Yuxing Xu Leilei Wang +8 位作者 Qin Liu Botao Teng Chuanqiang Wu Binghui Ge Wentuan Bi Minghui Gu Mengkai Zhang Huan Yan Junling Lu 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2025年第12期68-77,共10页
Electrocatalytic conversion of carbon dioxide(CO2)offers an effective method of CO2fixation to mitigate global warming and the energy crisis.However,for supported Ni single-atom catalysts(SACs),which are among t... Electrocatalytic conversion of carbon dioxide(CO2)offers an effective method of CO2fixation to mitigate global warming and the energy crisis.However,for supported Ni single-atom catalysts(SACs),which are among the most promising candidates for this application,the relationship between Ni coordination structure and catalytic properties is still under strong debate.Here,we fabricated a series of Ni SACs through precise-engineering of anchor sites on nitrogen-doped carbon(NC)followed by Ni atom anchoring using atomic layer deposition.Among them,a Ni1/NC SAC,with a coordination number(CN)of four but less pyridinic nitrogen(Npyri),achieved over 90%faradaic efϐiciency for CO at potentials from-0.7 to-1.0 V and a mass activity of 6.5 A/mgNi at-0.78 V along with high stability,outperforming other Ni SACs with lower CN and more Npyri.Theoretical calculations of various three and four-coordinated Ni1-NxCy structures revealed a linear correlation between the reaction Gibbs free energy for the potential-limiting step and the highest occupied molecular orbital(HOMO)position of Ni-3d orbitals,therein the four-coordinated Ni1-N1C3with the highest HOMO position is identified as the active site for the electrocatalytic CO2-to-CO process,in line with the experimental results. 展开更多
关键词 Single-atom catalyst Ni1/NC Coordination structure regulation Active site structure Electrochemical CO2reduction
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Impact of Pd single-site coordination structure on catalytic performance for semihydrogenation of acetylene 认领 引用 被引量：2
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作者 Yu Zeng Minqi Xia +9 位作者 Fujie Gao Changkai Zhou Xueyi Cheng Liwei Liu Liu Jiao Qiang Wu Xizhang Wang Lijun Yang Yining Fan Zheng Hu 《Nano Research》 SCIE EI CSCD 2024年第9期8243-8249,共7页
Semihydrogenation of trace acetylene in an ethylene gas stream is a vital step for the industrial production of polyethylene,in which Pd single-site catalysts(SSCs)have great potential.Herein,two Pd SSCs with differen... Semihydrogenation of trace acetylene in an ethylene gas stream is a vital step for the industrial production of polyethylene,in which Pd single-site catalysts(SSCs)have great potential.Herein,two Pd SSCs with different coordination structures are prepared on hierarchical nitrogen-doped carbon nanocages(hNCNC)by regulating the nitrogen species with or without using dicyandiamide.With using dicyandiamide,the obtained Pd1-Ndicy/hNCNC SSC features the coordinated Pd by two pyridinic N and two pyrrolic N(PdNpy2Npr2).Without using dicyandiamide,the obtained Pd1/hNCNC SSC features the coordinated Pd by pyridinic N and C(PdNpyxC4-x,x=1-4).The former exhibits an 18-fold increase in catalytic activity compared to the latter.Theoretical results reveal the abundant unoccupied orbital states above the Fermi level of moiety,which can facilitate the activation of substrate molecules and dynamics of acetylene hydrogenation as supported by the combined theoretical and experimental results.In addition,PdNpy2Npr2the moiety presents a favorable desorption of ethylene.Consequently,the Pd1-Ndicy/hNCNC SSC exhibits high C2H2 conversion(99%)and C2H4 selectivity(87%)at 160℃.This study demonstrates the impact of Pd single-site coordination structure on catalytic performance,which is significant for the rational design of advanced Pd SSCs on carbon-based supports. 展开更多
关键词 coordination structure hierarchical nitrogen-doped carbon nanocages palladium semihydrogenation of acetylene singlesite catalysts
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Synthesis, Crystal Structure and Electrochemical Properties of a One-dimensional Chain Coordination Polymer [Mn(phen)(2,4,6-TMBA)_2(H_2O)]_n 认领 引用 被引量：3
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作者 杨颖群 李昶红 +1 位作者 李薇 匡云飞 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2007年第9期1076-1080,共5页
A one-dimensional chain-like coordination polymer [Mn（phen）（2,4,6-TMBA）2（H2O）]n has been synthesized from 2,4,6-trimethylbenzoic acid, 1,10-phenanthroline and anhydrous manganese（Ⅱ ） sulfate and then characte... A one-dimensional chain-like coordination polymer [Mn（phen）（2,4,6-TMBA）2（H2O）]n has been synthesized from 2,4,6-trimethylbenzoic acid, 1,10-phenanthroline and anhydrous manganese（Ⅱ ） sulfate and then characterized. Crystal data for this complex： tetragonal, space group I41, a = 2.05643（16）, b = 2.05643（16）, c = 1.3939（2） nm, V = 5.8946（11） nm^3, Mr = 579.54, Z = 8, Dc = 1.306 g/cm^3, μ（MoKα） = 0.490 mm^-1, F（000） = 2424, S = 0.985, the final R = 0.0411 and wR = 0.0950. The Flack factor is -0.01（2）. The crystal structure shows that two neighboring man- ganese（Ⅱ ） ions are linked together by one bridge-chelating 2,4,6-trimethylbenzoic group, forming a one-dimensional chain structure. The manganese（Ⅱ ） ion is coordinated with two nitrogen atoms of one 1,10-phenanthroline, three oxygen atoms from three 2,4,6-trimethylbenzoic acids and one water oxygen atom, giving a distorted octahedral coordination geometry. The cyclic voltametric behavior of the complex was also investigated. 展开更多
关键词 2,4,6-trimethylbenzoic acid manganese（Ⅱ） coordination polymer,crystal structure
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Synthesis,Crystal Structure and Photoluminescent Property of a Novel Dy3+ Coordination Compound Containing Rare(H_2O)22 Clusters 认领 引用 被引量：2
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作者 叶燕珠 吴新建 +1 位作者 张贤金 汪阿恋 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第12期1980-1986,共7页
A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray... A novel Dy^（3＋） coordination compound,（H_2pipz）（H_3O）[Dy（pydc）_3]·11H_2O（1,pipz = piperazine and H_2pydc = pyridine-2,6-dicarboxylic acid）,has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction,elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O···H···O hydrogen bonding interactions. Furthermore,the luminescent property of compound 1 was also investigated. 展开更多
关键词 Dy3＋ coordination compound crystal structure water clusters luminescent property
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