期刊
CHINESE SCIENCE BULLETIN
卷 53, 期 20, 页码 3169-3172出版社
SCIENCE PRESS
DOI: 10.1007/s11434-008-0459-2
关键词
density functional theory; NH3 dissociation; Ir{110}(1x2); transition state
资金
- National Natural Science Foundation of China [20725312, 20533060]
- National Basic Research Program of China [2007CB815201]
The adsorption and dissociation of NH3 on Ir{110}(1x2) have been investigated using the density-functional calculations at a coverage of 0.25 ML. The adsorption sites, energy, and geometries were obtained for NH3, NH2, and H adsorptions on the surface. The transition state for NH3 dissociation on Ir{110}(1x2) was also identified. It was found that NH3 is adsorbed preferentially at the ridge atop site, while NH2 and H are adsorbed at the ridge bridge site. The activation barrier of NH3 dissociation is 78.4 kJ/mol, which is very close to the NH3 adsorption energy of 90.0 kJ/mol. This indicates that the desorption and dissociation of NH3 on Ir{110}(1x2) are very competitive, which is consistent with the recent experimental results.
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