期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 34, 页码 11642-11645出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b03300
关键词
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资金
- Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub through the Office of Science of the U.S. Department of Energy [DE-SC0004993]
- National Science Foundation [ACI-1053575]
- Zwicky Astrophysics Supercomputer at Caltech
Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO2 and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C-C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. We then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.
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