期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 45, 页码 25010-25017出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b08269
关键词
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资金
- Knut and Alice Wallenberg foundation [KAW-2013.0020]
- Swedish Research Council through the Swedish Research Links program [348-2013-6723]
- Energimyndigheten [42024-1]
Oxide-derived copper (OD-Cu) catalysts are promising candidates for the electrochemical CO2 reduction reaction (CO2RR) due to the enhanced selectivity toward ethylene over methane evolution, which has been linked to the presence of subsurface oxygen (O-sb). In this work, O-sb is investigated with theoretical methods. Although O-sb is unstable in slab models, it becomes stabilized within a manually reduced OD-Cu nanocube model which was calculated by self-consistent charge density functional tight binding (SCC-DFTB). The results obtained with SCC-DFTB for the full nanocube were confirmed with subcluster models extracted from the nanocube, calculated with both density functional theory (DFT) and SCC-DFTB. The. higher stability of O-sb in the nanocube is attributed to the disordered structure and greater flexibility. The adsorption strength of CO on Cu(100) is enhanced by O-sb withdrawing electron density from the Cu atom, resulting in reduction of the sigma-repulsion. Hence, the coverage of CO may be increased, facilitating its dimerization.
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