title: Mechanistic insights into CO2reduction on Cu/Mo-loaded two-dimensional g-C3N4(001).
abstract: In this study, DFT-D calculations were performed to explore the role of Cu and Mo loading in the CO2conversion mechanism on a two-dimensional g-C3N4(001) surface. The introduced transition metals, Cu and Mo, significantly changed the electron distribution and band structures of g-C3N4. Moreover, two possible mechanisms for the reduction of CO2to CO have been discussed in detail. We found that the energy barriers of the two mechanisms were largely reduced by Cu and Mo loading, and the dominant reaction path changed on different transition metal-loaded surfaces. Cu/g-C3N4(001) prefers to directly dissociate CO2into CO, whereas cis-COOH is the preferred product of CO2reduction on Mo/g-C3N4(001). Considering the activation barrier and reaction route selectivity, Mo-doped g-C3N4(001) was identified as a promising candidate for CO2conversion. It is concluded that suitable transition metal doping can efficiently reduce the energy barrier and control route selectivity along the reaction paths over the g-C3N4surface. These findings could provide a helpful understanding of the CO2reduction mechanisms and aid in the molecular design of novel g-C3N4catalysts for CO2conversion.
authors.affiliation: The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China.
authors.forename: Penghui
authors.initials: P
authors.lastname: Li
authors.affiliation: The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China.
authors.forename: Fang
authors.initials: F
authors.lastname: Wang
authors.affiliation: The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China.
authors.forename: Shiqian
authors.initials: S
authors.lastname: Wei
authors.affiliation: The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China.
authors.forename: Xinyu
authors.initials: X
authors.lastname: Li
authors.affiliation: The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China and State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China. yzhou@swpu.edu.cn.
authors.forename: Ying
authors.identifier: http://orcid.org/0000-0001-9995-0652
authors.initials: Y
authors.lastname: Zhou