Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

被引：19
作者：
Branda, MM
Peralta, JE
Castellani, NJ
Contreras, RH
机构：
[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina
[2] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina
来源：
SURFACE SCIENCE | 2002年 / 504卷 / 1-3期
关键词：
ab initio quantum chemical methods and calculations; catalysis; physical adsorption; magnesium oxides; alcohols;
D O I：
10.1016/S0039-6028(02)01102-0
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：
The adsorption of methanol on a magnesium oxide (100) surface was analysed Using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree-Fock approach,kith different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using the natural bond orbitals method, It was found that a H-bond type interaction is present between a surface oxygen anion and the hydrogen belonging to the methanol hydroxyl group. This interaction produced a weakening of the O-H methanol bord. (C) 2002 Published by Elsevier Science B.V.
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收藏
页码：235 / 243
页数：9
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