title: Be12O12Nano-cage as a Promising Catalyst for CO2Hydrogenation.
abstract: An efficient conversion of CO2into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12nano-cages (M = B, Al, Be, Mg; X = N, P, O) for catalysis of CO2to HCOOH. Two steps are identified in the hydrogenation process, namely, H2activation to 2H*, and then 2H* transfer to CO2forming HCOOH, where the barriers of two H* transfer are lower than that of the H2activation reaction. Among the studied cages, Be12O12is found to have the lowest barrier in the whole reaction process, showing two kinds of reaction mechanisms for 2H* (simultaneous transfer and a step-wise transfer with a quite low barrier). Moreover, the H2activation energy barrier can be further reduced by introducing Al, Ga, Li, and Na to B12N12cage. This study would provide some new ideas for the design of efficient cluster catalysts for CO2reduction.
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|Institute of Modern Physics, Northwest University, Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an, 710069, China.
authors.forename: Haiyan
authors.initials: H
authors.lastname: Zhu
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|Department of Materials Science and Engineering, Peking University, Beijing, 100871, China.
authors.forename: Yawei
authors.initials: Y
authors.lastname: Li
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|Department of Materials Science and Engineering, Peking University, Beijing, 100871, China.
authors.forename: Guizhi
authors.initials: G
authors.lastname: Zhu
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|School of Materials Science and Engineering, Nanyang Technological University, 639798, Singapore.
authors.forename: Haibin
authors.initials: H
authors.lastname: Su
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|School of Mechanical and Aerospace Engineering, Nanyang Technological University, 639798, Singapore.
authors.forename: Siew Hwa
authors.initials: SH
authors.lastname: Chan
authors.affiliation: Singapore-Peking University Research Centre, Campus for Research Excellence &Technological Enterprise (CREATE), 138602, Singapore.|Department of Materials Science and Engineering, Peking University, Beijing, 100871, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Sun