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Mechanistic insight into the synergy between nickel single atoms and nanoparticles on N-doped carbon for electroreduction of CO2

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Journal of energy Chemistry 2025年第1期100卷 327-336页

作者： Mingdong Sun Wenwen Guan Cailing Chen Chao Wu Xiaoling Liu Biao Meng Tao Chen Yu Han Jun Wang Shibo Xi Yu Zhou State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical Engineering Nanjing Tech University Advanced Membranes and Porous Materials Center Physical Sciences and Engineering Division King Abdullah University of Science and Technology Institute of Sustainability for Chemicals Energy and Environment A*STAR (Agency for Science Technology and Research) College of Materials Science and Engineering Sichuan University

The synergy of single atoms （SAs） and nanoparticles （NPs） has demonstrated great potential in promoting the electrocatalytic carbon dioxide reduction reaction （CO2RR）;however,the rationalization of the SAs/NPs proportion remains one challenge for the catalyst ***,a Ni2+-loaded porous poly（ionic liquids）(PIL) precursor synthesized through the free radical self-polymerization of the ionic liquid monomer,1-allyl-3-vinylimidazolium chloride,was pyrolyzed to prepare the Ni,N co-doped carbon materials,in which the proportion of Ni SAs and NPs could be facilely modulated by controlling the annealing *** catalyst Ni-NC-1000 with a moderate proportion of Ni SAs and NPs exhibited high efficiency in the electrocatalytic conversion of CO2into *** Ni K-edge X-ray absorption near-edge structure （XANES） spectra and theoretical calculations were conducted to gain insight into the synergy of Ni SAs and *** charge transfer from Ni NPs to the surrounding carbon layer and then to the Ni SAs resulted in the electron-enriched Ni SAs active *** the electroreduction of CO2,the coexistence of Ni SAs and NPs strengthened the CO2activation and the affinity towards the key intermediate of*COOH,lowering the free energy for the potential-determining*CO2→*COOH step,and therefore promoted the catalysis efficiency.

关键词： Activation energy

Cu single-atom electrocatalyst on nitrogen-containing graphdiyne for CO_(2) electroreduction to CH_(4)

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Chinese Journal of catalysis 2024年第9期64卷 123-132页

作者： Hao Dai Tao Song Xian Yue Shuting Wei Fuzhi Li Yanchao Xu Siyan Shu Ziang Cui Cheng Wang Jun Gu Lele Duan Department of Chemistry Southern University of Science and TechnologyShenzhen 518055GuangdongChina Center of Artificial Photosynthesis for solar Fuels and Department of Chemistry School of ScienceWestlake UniversityHangzhou 310030ZhejiangChina Department of Chemistry Tsinghua UniversityBeijing 100084China division of solar energy conversion and catalysis at westlake university Zhejiang Baima Lake Laboratory Co.LtdHangzhou 310000ZhejiangChina Institute of Natural Sciences Westlake Institute for Advanced StudyHangzhou 310024ZhejiangChina

Developing Cu single-atom catalysts(SACs)with well-defined active sites is highly desirable for producing CH4 in the electrochemical CO_(2) reduction reaction and understanding the structure-property ***,a new graphdiyne analogue with uniformly distributed N_(2)-bidentate(note that N_(2)-bidentate site=N^N-bidentate site;N_(2)≠dinitrogen gas in this work)sites are *** to the strong interaction between Cu and the N_(2)-bidentate site,a Cu SAC with isolated undercoordinated Cu-N_(2) sites(Cu1.0/N_(2)-GDY)is obtained,with the Cu loading of 1.0 wt%.Cu1.0/N_(2)-GDY exhibits the highest Faradaic efficiency(FE)of 80.6% for CH_(4) in electrocatalytic reduction of CO_(2) at-0.96 V ***,and the partial current density of CH_(4) is 160 mA cm^(-2).The selectivity for CH_(4) is maintained above 70% when the total current density is 100 to 300 mA cm^(-2).More remarkably,the Cu1.0/N_(2)-GDY achieves a mass activity of 53.2 A/mgCu toward CH4 under-1.18 V *** situ electrochemical spectroscopic studies reveal that undercoordinated Cu-N_(2) sites are more favorable in generating key ^(*)COOH and ^(*)CHO intermediate than Cu nanoparticle *** work provides an effective pathway to produce SACs with undercoordinated Metal-N_(2) sites toward efficient electrocatalysis.

关键词： Carbon dioxide reduction Electrocatalysis Cu single-atom catalyst N-containing graphdiyne Methane

Recent advances of transition-metal metaphosphates for efficient electrocatalytic water splitting

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Carbon energy 2023年第12期5卷 153-174页

作者： Yuanyuan Zhang Jie Wu Bingrong Guo Haohao Huo Siqi Niu Siwei Li Ping Xu School of Chemical Engineering and Technology Institute of Industrial CatalysisXi'an Jiaotong UniversityXi'anShaanxiChina MIIT Key Laboratory of Critical Materials Technology for New energy conversion and Storage School of Chemistry and Chemical EngineeringHarbin Institute of TechnologyHarbinHeilongjiangChina Dalian National Laboratory for Clean energy Division of Energy StorageDalian Institute of Chemical PhysicsChinese Academy of SciencesDalianLiaoningChina

Sustainable production of H2 through electrochemical water splitting is of great importance in the foreseeable ***-metal metaphosphates(TMMPs)have a three-dimensional(3D)open-framework structure and a high content of P(which exists as PO3-),and therefore have been recognized as highly efficient catalysts for oxygen evolution reaction(OER)and the bottleneck of electrochemical water ***,TMMPs can also contribute to hydrogen evolution reaction(HER)in alkaline and neutral media by facilitating water dissociation,and thus,overall water splitting can be achieved using this kind of *** this timely review,we summarize the recent advances in the synthesis of TMMPs and their applications in OER and *** present a brief introduction of the structure and synthetic strategies of TMMPs in the first two ***,we review the latest progress made in research on TMMPs as OER,HER,and overall water-splitting *** this part,the intrinsic activity of TMMPs as well as the current strategy for improving the catalytic activity will be discussed ***,we present the future opportunities and the remaining challenges for the application of TMMPs in the electrocatalysis field.

关键词： electrocatalysis synthetic strategies transition-metal metaphosphates water splitting

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

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npj Computational Materials 2020年第1期6卷 195-205页

作者： Osman Mamun Kirsten T.Winther Jacob R.Boes Thomas Bligaard SUNCAT Center for Interface Science and catalysis Department of Chemical EngineeringStanford UniversityStanfordCA 94305USA SUNCAT Center for Interface Science and catalysis SLAC National Accelerator Laboratory2575 Sand Hill RoadMenlo ParkCA 94025USA DTU energy Department of Energy Conversion and StorageAnker Engelunds VejBuilding 3012800 Kgs.LyngbyDenmark

For high-throughput screening of materials for heterogeneous catalysis,scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated ***,conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption *** this article,we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of *** a large dataset,we use Bayesian Information Criteria(BIC)as the model evidence to select the best linear regression ***,Gaussian Process Regression(GPR)based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected *** integrated Bayesian model selection and Gaussian process regression,dubbed as residual learning,can achieve performance comparable to standard DFT error(0.1 eV)for most adsorbate *** sparse and small datasets,we propose an ad hoc Bayesian Model Averaging(BMA)approach to make a robust *** this Bayesian framework,we significantly reduce the model uncertainty and improve the prediction *** possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in ***.

关键词： adsorption scaling bimetallic

定制自组装空穴选择接触分子的π-共轭结构用于钙钛矿太阳能电池（英文）

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Science China Materials 2024年

作者：赵可姚利兵刘郴 Ilhan Yavuz 沈嘉晖石鹏举张旭骆逸欣金东尔田源王思思范唯许嘉哲刘情情王潇楠田柳文刘汝章 Caner De?er 王睿薛晶晶 division of solar energy conversion and catalysis at westlake university Zhejiang Baima Lake Laboratory Co. Ltd.and School of Engineering Westlake University State Key Laboratory of Silicon and Advanced Semiconductor Materials and School of Materials Science and Engineering Zhejiang University School of Chemistry and Chemical Engineering Yangzhou University Department of Physics Marmara University

自组装分子由一个π-共轭单元和一个带侧链的锚定基团构成,在倒置钙钛矿太阳能电池中作为空穴选择接触层发挥着关键作用.目前的研究主要集中于通过调整自组装分子的侧链结构来提高器件性能.然而,自组装分子的π-共轭核心对器件性能和稳...

自组装分子由一个π-共轭单元和一个带侧链的锚定基团构成,在倒置钙钛矿太阳能电池中作为空穴选择接触层发挥着关键作用.目前的研究主要集中于通过调整自组装分子的侧链结构来提高器件性能.然而,自组装分子的π-共轭核心对器件性能和稳定性的影响仍然不明确.在本研究中,我们设计了一系列具有逐渐扩展的π-共轭结构的自组装分子,并探讨扩展π-共轭核心结构对自组装分子电子性质的影响.随着自组装分子的π-共轭核心结构的延伸,我们发现器件性能显著提升,这主要归因于增强的空穴提取和传输.此外,π-共轭核心结构的扩展也增强了自组装分子之间的π-π相互作用,从而提高了钙钛矿电池的运行稳定性.最后,基于Py2分子的设计,我们成功实现了25.2%的光电转换效率,并显著提高了钙钛矿光伏器件的运行稳定性.

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Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO(A=Ca,Sr,and Ba)antiperovskite monolayers

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Nano Research 2023年第1期16卷 1779-1791页

作者： Syed Muhammad Alay-e-Abbas Ghulam Abbas Waqas Zulfiqar Muhammad Sajjad Nirpendra Singh J.Andreas Larsson Applied Physics Division of Materials ScienceDepartment of Engineering Sciences and MathematicsLuleåUniversity of Technology97187 LuleåSweden Computational Materials Modeling Laboratory Department of PhysicsGovernment College UniversityFaisalabad 38040Pakistan Department of energy conversion and Storage Technical University of Denmark2800 Kgs.LyngbyDenmark Department of Physics Khalifa University of Science and TechnologyAbu Dhabi-127788United Arab Emirates Center for catalysis and Separation(CeCaS) Khalifa University of Science and TechnologyAbu Dhabi-127788United Arab Emirates

Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spin–orbit coupling,and band *** provides an exciting playground for modulating their electronic properties in the two-dimensional(2D)***,we employ first-principles density functional theory(DFT)calculations by combining dispersion-corrected SCAN+rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural,thermodynamic,dynamical,mechanical,electronic,and thermoelectric properties of bulk and monolayer(one unit cell thick)A3SnO *** results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically ***,Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin–orbit coupling and inversion *** the other hand,monolayer Ba3SnO exhibits Dirac cone at the high-symmetryΓpoint due to the domination of band *** on the predicted electronic transport properties,it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.

关键词： electrical transport anti-perovskites low-dimensional materials electronic structure mechanical properties

Photophysics and electrochemistry relevant to photocatalytic water splitting involved at solid–electrolyte interfaces

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Journal of energy Chemistry 2017年第2期26卷 259-269页

作者： Tatsuya Shinagawa Zhen Cao Luigi Cavallo Kazuhiro Takanabe King Abdullah university of Science and Technology(KAUST) KAUST Catalysis Center and Physical Sciences and Engineering Division(PSE)4700 KAUSTThuwal 23955-6900Saudi Arabia

Direct photon to chemical energy conversion using semiconductor–electrocatalyst–electrolyte interfaces has been extensively investigated for more than a half century. Many studies have focused on screening materials for efficient photocatalysis. Photocatalytic efficiency has been improved during this period but is not sufficient for industrial commercialization. Detailed elucidation on the photocatalytic water splitting process leads to consecutive six reaction steps with the fundamental parameters involved: The photocatalysis is initiated involving photophysics derived from various semiconductor properties(1: photon absorption, 2: exciton separation). The generated charge carriers need to be transferred to surfaces effectively utilizing the interfaces(3: carrier diffusion, 4: carrier transport). Consequently, electrocatalysis finishes the process by producing products on the surface(5: catalytic efficiency, 6: mass transfer of reactants and products). Successful photocatalytic water splitting requires the enhancement of efficiency at each stage. Most critically, a fundamental understanding of the interfacial phenomena is highly desired for establishing 'photocatalysis by design' concepts, where the kinetic bottleneck within a process is identified by further improving the specific properties of photocatalytic materials as opposed to blind material screening. Theoretical modeling using the identified quantitative parameters can effectively predict the theoretically attainable photon-conversion yields. This article provides an overview of the state-of-the-art theoretical understanding of interfacial problems mainly developed in our *** water splitting(especially hydrogen evolution on metal surfaces) was selected as a topic,and the photophysical and electrochemical processes that occur at semiconductor–metal, semiconductor–electrolyte and metal–electrolyte interfaces are discussed.

关键词： Photocatalysis Interface Water splitting Modeling Electrocatalysis Hydrogen evolution

Reactant enrichment in hollow void of Pt NPs@MnOx nanoreactors for boosting hydrogenation performance

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National Science Review 2023年第10期10卷 114-122页

作者： Yanfu Ma Liwei Wang Wantong Zhao Tianyi Liu Haitao Li Wenhao Luo Qike Jiang Wei Liu Qihua Yang Jun Huang Riguang Zhang Jian Liu G.Q.Max Lu Can Li State Key Laboratory of catalysis Dalian Institute of Chemical Physics (DICP)Chinese Academy of Sciences Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences State Key Laboratory of Clean and Efficient Coal Utilization Taiyuan University of Technology DICP-Surrey Joint Centre for Future Materials Department of Chemical and Process EngineeringUniversity of Surrey CAS Key Laboratory of Science and Technology on Applied catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences School of Chemistry and Chemical Engineering Inner Mongolia University division of energy Research Resources Dalian National Laboratory for Clean Energy Dalian Institute of Chemical Physics Chinese Academyof Sciences Key Laboratory of the Ministry of Education for Advanced catalysis Materials Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces Institute of Physical ChemistryZhejiang Normal University Laboratory for catalysis Engineering School of Chemical and Biomolecular Engineering Sydney Nano Institute The University of Sydney university of Surrey

In confined mesoscopic spaces,the unraveling of a catalytic mechanism with complex mass transfer and adsorption processes such as reactant enrichment is a great *** this study,a hollow nanoarchitecture of MnOx-encapsulated Pt nanoparticles was designed as a nanoreactor to investigate the reactant enrichment in a mesoscopic hollow *** employing advanced characterization techniques,we found that the reactant-enrichment behavior is derived from directional diffusion of the reactant driven through the local concentration gradient and this increased the amount of *** experimental results with density functional theory calculations,the superior cinnamyl alcohol(COL)selectivity originates from the selective adsorption of cinnamaldehyde(CAL) and the rapid formation and desorption of COL in the *** superb performance of 95% CAL conversion and 95% COL selectivity is obtained at only 0.5 MPa H2and 40 *** findings showcase that a rationally designed nanoreactor co uld boost catalytic performance in chemoselective hydrogenation,which can be of great aid and potential in various application scenarios.

关键词： reactant enrichment nanoreactor effect selective hydrogenation hollow nanostructure mesoporous materials

energy-Efficient coaromatization of methane and propane

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Journal of Natural Gas Chemistry 2009年第3期18卷 260-272页

作者： Jianjun Guo Hui Lou Xiaoming Zheng Institute of catalysis Zhejiang University Hangzhou 310028 Zhejiang China division of Functional Materials and Nano Devices Ningbo Institute of Material Technology and Engineering Chinese Academy of Sciences Ningbo 315201 Zhejiang China

Development of highly effective catalysts for one-stage conversion of methane with high selectivity to valuable products and energy efficiency will provide an efficient way to utilize natural gas and oil-associated gases and to protect environment. In recent years, there have been many efforts on direct catalytic transformations of methane into higher hydrocarbons by feeding additives together with methane under non-oxidative conditions. This paper reviewed the advances in recent research on non-oxidative aromatization of methane in the presence of propane over different modified HZSM-5 catalysts. The thermodynamic consideration, the isotope verification and the mechanism of the activation of methane in the presence of propane are discussed in the paper in detail.

关键词： methane propane non-oxidative aromatization