期刊
SURFACE SCIENCE
卷 532, 期 -, 页码 191-197出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(03)00452-7
关键词
density functional calculations; computer simulations; chemisorption; catalysis; silver; oxygen; alkenes; single crystal surfaces
The adsorption of ethylene on clean and atomic-oxygen pre-covered Ag(001) surfaces was studied using density-functional theory. We find that ethylene binds rather weakly to both clean and oxygen pre-covered Ag(001) surfaces and that the molecular geometry is correspondingly almost unchanged upon adsorption. Our results indicate that the chemisorption energy increases considerably if subsurface oxygen is present, and this is correlated with a stronger hybridization between the silver d and ethylene pi* states. (C) 2003 Elsevier Science B.V. All rights reserved.
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