期刊
CHEMICAL PHYSICS LETTERS
卷 409, 期 4-6, 页码 157-162出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.04.103
关键词
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Periodic density functional theory calculations within the generalized gradient approximation for the exchange-correlation functional have been performed in order to study a water layer on the bimetallic Pd/Au(1 1 1) overlayer system. It turns out that a water bilayer in the H-down ice-Ih configuration is the most stable structure. Hydrogen and CO adsorption energies are influenced by less than 10% by the presence of the water bilayer. If an external negative electric field is applied, the stability of the H-down and H-up bilayer is reversed when the field is sufficiently strong. (c) 2005 Elsevier B.V. All rights reserved.
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