期刊
CATALYSIS LETTERS
卷 107, 期 3-4, 页码 143-147出版社
SPRINGER
DOI: 10.1007/s10562-005-0014-6
关键词
density functional theory; TiO2(110); molecular oxygen; carbon monoxide; CO oxidation; reaction mechanism; doped oxides; Au; Ag; Cu; Ni; Pd; Pt
We used density functional theory to examine whether doping oxides makes them better oxidation catalysts. We studied in detail titania doped with Au and used CO oxidation as a test of the oxidizing power of the system. We show that doping with Au, Ag, Cu, Pt, Pd, Ni reduces dramatically the bond of surface oxygen to titania or ceria, making them better oxidation catalysts. These calculations suggest that it is worthwhile to explore doped oxides as oxidation catalysts.
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