Citation: XIE Xiu-Juan, CHEN Wen-Kai, SUN Bao-Zhen, GUO Xin, ZHANG Yong-Fan. Adsorption Behavior of NO on Cu₃Pt(111) Surface[J]. Acta Physico-Chimica Sinica, ;2010, 26(11): 3047-3051. doi: 10.3866/PKU.WHXB20101122 shu

Adsorption Behavior of NO on Cu₃Pt(111) Surface

1.
1. Department of Chemistry, Fuzhou University, Fuzhou 350108, P. R. China;
2. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 410074, P. R. China

Received Date: 12 July 2010
Available Online: 30 September 2010
Fund Project: 国家自然科学基金(90922022) (90922022)华中科技大学煤燃烧国家重点实验室基金(FSKLCC0814) (FSKLCC0814)福建省高等学校新世纪优秀人才计划(HX2006-103, HX2006-98)资助项目 (HX2006-103, HX2006-98)

The adsorption behavior of NOonto a Cu₃Pt (111) surface was studied using a periodic slab model and the PW91 generalized gradient approximation (GGA) within the framework of density functional theory. The calculated results indicated that NO adsorption with N-down on the top-Pt, hcp1, and fcc2 sites resulted in favorable structures with predicted adsorption energies of 101.8, 124.5, and 118.1 kJ·mol^-1, respectively. For adsorption onto the hcp1 and fcc2 sites, N atom from NO formed bonds with Cu₂Pt and Cu₃ clusters, respectively. An analysis of the density of states, charge population, and vibrational frequencies before and after the adsorption showed that electrons transferred from the surface of the alloy to NO and that the N—O bond was elongated and its vibrational frequency was red- shifted. The Cu₃Pt alloy and pure precious metal Pt have similar adsorption properties to NO.
- Density functional theory,
- NO,
- Cu₃Pt alloy,
- Adsorption
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沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption Behavior of NO on Cu3Pt(111) Surface

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Adsorption Behavior of NO on Cu₃Pt(111) Surface