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A DFT study the solvent effects of H2 adsorption on Cu(h k l) surface

✍ Scribed by Zhijun Zuo; Wei Huang; Peide Han


Book ID
116244682
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
528 KB
Volume
258
Category
Article
ISSN
0169-4332

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Comparative study of H2 adsorption on W(
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The interactions of H and H 2 with W(1 0 0)-c(2 Γ‚ 2)Cu and W(1 0 0) have been investigated through density functional theory (DFT) calculations to elucidate the effect of Cu atoms on the reactivity of the alloy. Cu atoms do not alter the attraction towards top-W sites felt by H 2 molecules approachi