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A comparative surface science study of carbide and oxycarbide: the effect of oxygen modification on the surface reactivity of C/W(1 1 1)

✍ Scribed by N Liu; S.A Rykov; J.G Chen


Book ID
117215825
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
288 KB
Volume
487
Category
Article
ISSN
0039-6028

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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