Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111)

被引：44
作者：
Morikawa, Y
Iwata, K
Nakamura, J
Fujitani, T
Terakura, K
机构：
[1] Nat Inst Adv Interdisciplinary Res, JRCAT, Ibaraki, Osaka 3058562, Japan
[2] Angstrom Technol Partnership, JRCAT, Tsukuba, Ibaraki 3058562, Japan
[3] Univ Tsukuba, Inst Sci Mat, Tsukuba, Ibaraki 3058573, Japan
[4] Natl Inst Resources & Environm, Tsukuba, Ibaraki 3058569, Japan
[5] Univ Tokyo, Inst Ind Sci, Minato Ku, Tokyo 1068558, Japan
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 304卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(99)00233-X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have studied the adsorption state of formate on clean and Zn-deposited Cu(111) surfaces by using a DFT-GGA-pseudopotential method. We show that, although the deposited Zn alone is substitutionally adsorbed on the Cu(111) surface, the formate stabilizes the Zn atom sitting on the Cu surface and forms a tilted bidentate formate bound to the Zn and Cu atoms. Our results suggest that the adsorption state of Zn changes from the substitutional to on-surface adsorption by co-adsorption with the formate. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：91 / 97
页数：7
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