A Density Functional Theory Study of CO Oxidation on CeO2(110) Surface
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第一作者：TENG Bei-Chao
发表时间：2009-01-01
发表刊物：Acta Chimica Sinica
所属单位：物理化学研究所
文献类型：期刊
卷号：Vol.67
期号：No.24
页面范围：2765-2772
ISSN号：0567-7351
关键字：CO;oxidation;CeO2(110);surface;density;functional;theory;extended;H¡§1ckel;molecular;orbitaltheo
摘要：CO adsorption and oxidation reaction on the CeO2(110) surface were systematically investigated using density functional theory (DFT). It was found that O2 adsorption on the clean CeO2(110) surface is thermodynamically unfavorable. When surface oxygen vaca
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