期刊
SURFACE SCIENCE
卷 606, 期 21-22, 页码 1670-1679出版社
ELSEVIER
DOI: 10.1016/j.susc.2012.07.003
关键词
Density functional theory; Palladium; Catalysis; Adsorption; Binding energies; Vibrational frequencies; Diffusion
资金
- DOE-BES, Office of Chemical Sciences
- Air Products & Chemicals, Inc.
- Department of Energy's Office of Biological and Environmental Research located at PNNL CNM
- Department of Energy's Office of Biological and Environmental Research located at NCCS
- Department of Energy's Office of Biological and Environmental Research located at ORNL
- U.S. Department of Energy, Office of Science [DE-AC02-06CH11357, DEAC05-00OR22725, DE-AC02-05CH11231]
The adsorption properties of a variety of atomic species (H, O, N, S, and C), molecular species (N-2, HCN, CO, NO, and NH3) and molecular fragments (CN, NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (111) facet of palladium using periodic self-consistent density functional theory (DFT-GGA) calculations at 1/4 ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N-2, NH3, and CH4 on Pd(111), showing that only the decomposition of NO is thermochemically preferred to its molecular desorption. (c) 2012 Elsevier B.V. All rights reserved.
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