caa a22 4500 605513031 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2726-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2726-x A density functional theory study of CO oxidation on CuO1-x(111) [Elektronische Daten] [Bing-Xing Yang, Li-Ping Ye, Hui-Jie Gu, Jin-Hua Huang, Hui-Ying Li, Yong Luo] The surface structures, CO adsorption, and oxidation-reaction properties of CuO1-x(111) with different reduction degree have been investigated by using density functional theory including on-site Coulomb corrections (DFT + U). Results indicate that the reduction of Cu has a great influence on the adsorption of CO. Electron localization caused by the reduction turns Cu2+ to Cu+, which interacts much stronger with CO, and the adsorption strength of CO is related to the electronic interaction with the substrate as well as the structural relaxation. In particular, the electronic interaction is proved to be the decisive factor. The surfaces of CuO1-x(111) with different reduction degree all have good adsorption to CO. With the expansion of the surface reduction degree, the amount of CO that is stably adsorbed on the surface increases, while the number of surface active lattice O decreases. In general, the activity of CO oxidation first rises and then declines. Springer-Verlag Berlin Heidelberg, 2015 CO adsorption nationallicence CuO nationallicence DFT nationallicence Surface reduction nationallicence Yang Bing-Xing Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut Ye Li-Ping Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut Gu Hui-Jie Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut Huang Jin-Hua Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut Li Hui-Ying Shanghai Institute of Technology, 200235, Shanghai, People's Republic of China aut Luo Yong Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2726-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2726-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yang Bing-Xing Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Ye Li-Ping Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Gu Hui-Jie Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Huang Jin-Hua Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Li Hui-Ying Shanghai Institute of Technology, 200235, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Luo Yong Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894