| Autor: |
Szalay M; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com., Buzsáki D; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com., Barabás J; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com., Faragó E; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com., Janssens E; Quantum Solid-State Physics, KU Leuven, Celestijnenlaan 200D, BE-3001 Leuven, Belgium., Nyulászi L; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com.; MTA-BME Computation Driven Research Group, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary., Höltzl T; Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary. tibor.holtzl@furukawaelectric.com.; MTA-BME Computation Driven Research Group, Budapest University of Technology and Economics, Szent Gellért tér 4, H-1111 Budapest, Hungary.; Furukawa Electric Institute of Technology, Nanomaterials Science Group, Késmárk utca 28/A, H-1158 Budapest, Hungary. |
| Abstrakt: |
Activation of CO 2 is the first step towards its reduction to more useful chemicals. Here we systematically investigate the CO 2 activation mechanism on Cu 3 X (X is a first-row transition metal atom) using density functional theory computations. The CO 2 adsorption energies and the activation mechanisms depend strongly on the selected dopant. The dopant electronegativity, the HOMO-LUMO gap and the overlap of the frontier molecular orbitals control the CO 2 dissociation efficiency. Our calculations reveal that early transition metal-doped (Sc, Ti, V) clusters exhibit a high CO 2 adsorption energy, a low activation barrier for its dissociation, and a facile regeneration of the clusters. Thus, early transition metal-doped copper clusters, particularly Cu 3 Sc, may be efficient catalysts for the carbon capture and utilization process. |
