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Two-Dimensional Organometallic TM3–C12S12 Monolayers for electrocatalytic reduction of co2

Energy & Environmental Materials 2019年第3期2卷 193-200页

作者： Jin-Hang Liu Li-Ming Yang Eric Ganz Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica Key Laboratory of Material Chemistry for Energy Conversion and StorageMinistry of EducationHubei Key Laboratory of Materials Chemistry and Service FailureSchool of Chemistry and Chemical EngineeringHuazhong University of Science and TechnologyWuhan China School of Physics and Astronomy University of MinnesotaMinneapolis MN USA

Organometallic nanosheets are a versatile platform for design of efficient electrocatalyst materials due to their high surface area and uniform dispersion of metal active *** this paper,we systematically investigate the electrocatalytic performance of the first transition metal series TM3–C12S12 monolayers on co2 using spin-polarized density functional *** calculations show that M3–C12S12 exhibits excellent catalytic activity and selectivity in the catalytic reduction in *** main reduction products of Sc,Ti,and Cr are CH4.V,Mn,Fe and Zn mainly produce HcoOH,and co produces HCHO,while co is the main product for Ni and *** Sc,Ti,and Cr,the overpotentials are>0.7 V,while for V,Mn,Fe,co,Ni,Cu,Zn,the overpotentials are very low and range from 0.27 to 0.47 ***,our results indicate that many of the M3–C12S12 monolayers are expected to be excellent and efficient co2 reduction catalysts.

关键词： density functional theory electrocatalytic reduction of co2 organometallic TM3-C12S12 Monolayers single atom catalyst two-dimensional materials

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Theoretical insight into the selectivities of copper-catalyzing heterogeneous reduction of carbon dioxide

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Science China Chemistry 2015年第4期58卷 553-564页

作者： Xitong Sun Xiaoming Cao P.Hu Key Laboratory for Advanced Materials Centre for computational Chemistry and Research Institute of Industrial Catalysis East China University of Science and Technology

The chemical reduction of carbon dioxide(co2) has always drawn intensive attentions as it can not only remove co2 which is the primary greenhouse gas but also produce useful fuels. Industrial synthesis of methanol utilizing copper-based catalysts is a commonly used process for co2 hydrogenation. Despite extensive efforts on improving its reaction mechanism by identifying the active sites and optimizing the operating temperature and pressure, it is still remains completely unveiled. The selectivities of co2 electroreduction at copper electrode could mainly be towards carbon monoxide(co), formic acid(HcoOH), methane(CH4) or ethylene(C2H4), which depends on the chemical potentials of hydrogen controlled by the applied potential. Interestingly, methanol could hardly be produced electrochemically despite utilizing metallic copper as catalysts in both processes. Moreover, the mechanistic researches have also been performed aiming to achieve the higher selectivity towards more desirable higher hydrocarbons. In this work, we review the present proposals of reaction mechanisms of copper catalyzing co2 reduction in industrial methanol synthesis and electrochemical environment in terms of density functional theory(DFT) calculations, respectively. In addition, the influences of the simulation methods of solvation and electrochemical model at liquid-solid interface on the selectivity are discussed and compared.

关键词： methanol synthesis electrocatalytic reduction of co2 co2 hydrogenation selectivity

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