A density functional theory study of CO oxidation on CuO1-x(111)
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| 005 | 20210128100658.0 | ||
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| 008 | 210128e20150801xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2726-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2726-x | ||
| 245 | 0 | 2 | |a A density functional theory study of CO oxidation on CuO1-x(111) |h [Elektronische Daten] |c [Bing-Xing Yang, Li-Ping Ye, Hui-Jie Gu, Jin-Hua Huang, Hui-Ying Li, Yong Luo] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a CO adsorption |2 nationallicence | |
| 690 | 7 | |a CuO |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a Surface reduction |2 nationallicence | |
| 700 | 1 | |a Yang |D Bing-Xing |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Ye |D Li-Ping |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Gu |D Hui-Jie |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Huang |D Jin-Hua |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Hui-Ying |u Shanghai Institute of Technology, 200235, Shanghai, People's Republic of China |4 aut | |
| 700 | 1 | |a Luo |D Yong |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-7 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2726-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2726-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Bing-Xing |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ye |D Li-Ping |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gu |D Hui-Jie |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Huang |D Jin-Hua |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Hui-Ying |u Shanghai Institute of Technology, 200235, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Luo |D Yong |u Shanghai Research Institute of Chemical Industry, 200062, Shanghai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-7 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||