发电技术2025，Vol.46Issue(5)：923-929,7.DOI:10.12096/j.2096-4528.pgt.23159
Mo掺杂石墨烯催化CO2加氢制甲醇的机理研究
Study on Mechanism of CO2 Hydrogenation to Methanol Catalyzed by Mo-Doped Graphene
摘要
Abstract
[Objectives]The catalytic hydrogenation of CO2 to methanol is one of the effective approaches for CO2 emission reduction.Metal-doped graphene is a potential catalyst for CO2 hydrogenation.To support the design and development of catalysts,the mechanism of CO2 hydrogenation catalyzed by Mo-doped graphene(Mo-graphene)is investigated.[Methods]Density functional theory(DFT)calculations and electronic structure analysis methods are used to study the catalytic activity of Mo-graphene,CO2 adsorption,and the reaction pathway for methanol production methanol production via hydrogenation.[Results]Mo doping improves the catalytic activity of the graphene-based catalyst.The optimal adsorption configuration of CO2 on the catalyst is co-adsorption of carbon and oxygen.The adsorbed CO2 initially tends to bond with C and H,generating the key intermediate HCOO.The formation of HCOOH is identified as the rate-determining step in CO2 reduction.The corresponding reaction pathway is:CO2→ HCOO→ HCOOH→ HCO→ H2CO→ H3CO→ CH3OH.[Conclusions]Mo doping can improve the selectivity of the CO2 hydrogenation pathway on graphene-based catalysts,which is conducive to enhancing the selectivity of methanol.关键词
碳捕集/碳排放/石墨烯/Mo掺杂/CO2加氢/甲醇Key words
carbon capture/carbon emission/graphene/Mo doping/CO2 hydrogenation/methanol分类
能源科技引用本文复制引用
杨龙,郝黎明,寻志伟,顾永正,于芳,邓博文,高腾飞..Mo掺杂石墨烯催化CO2加氢制甲醇的机理研究[J].发电技术,2025,46(5):923-929,7.基金项目
国家重点研发计划氢能专项(2024YFB4006600). Project Supported by National Key R&D Hydrogen Energy Program(2024YFB4006600). （2024YFB4006600）
