期刊
SURFACE SCIENCE
卷 605, 期 23-24, 页码 1962-1967出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2011.07.013
关键词
Spinel oxide; Surface active oxygen; Hydrogen bond
资金
- Natural Science Foundation of China [20673019, 20303002]
- Key Project of the Fujian Province [2005HZ01-2-6]
Adsorption of H2O and its effect on CO oxidation over spinel Co3O4 (110) surface were studied by density functional theory calculations. H2O is adsorbed favorably at the octahedral cobalt (Co-oct) site through O atom on the surface. Hydrogen bonding interaction between is orbitals of H atoms in H2O and the 2p orbitals of surface active oxygen sites plays a key role for H2O adsorption. The inhibition effect of H2O adsorption on the CO oxidation over the surfaces is attributed to the competition between H2O and CO molecules for the surface twofold coordinated oxygen site. (C) 2011 Elsevier B.V. All rights reserved.
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