Journal
APPLIED SURFACE SCIENCE
Volume 333, Issue -, Pages 229-234Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2015.02.018
Keywords
Density function theory; CuO(111); Adsorption; Dissociation; Oxygen
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Funding
- National Natural Science Foundation of China [21236001, 21106029]
- National Natural Science Foundation of Tianjin [12JCQNJC03000]
- National Natural Science Foundation of Hebei Province [B2012202043]
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Density functional theory (DFT) have been performed to investigate the adsorption and dissociation of O-2 on the perfect and oxygen-deficient CuO(1 1 1) surfaces. The calculated results indicate that the bridge site of two Cu-sub atoms is the most favorable site for O adsorption on the perfect CuO(1 1 1) surface. But on the oxygen-deficient CuO(1 1 1) surface, the O atom adsorbed on O-vacancy site after optimization. On the perfect and oxygen-deficient CuO(1 1 1) surfaces, the O-2 are all paralleling to the surface after optimization. Possible dissociation pathways of molecularly adsorbed O-2 on the two surfaces are identified. The calculated results suggest that the presence of oxygen vacancy exhibits a strong chemical reactivity towards the dissociation of O-2 and can obviously improve the catalytic activity of CuO. (C) 2015 Elsevier B.V. All rights reserved.
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