Methanol adsorption on magnesium oxide surface with defects: a DFT study

被引：46

作者：

Branda, MM ^{[1
]}

Ferullo, RM ^{[1
]}

Belelli, PG ^{[1
]}

Castellani, NJ ^{[1
]}

机构：

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Argentina

来源：

SURFACE SCIENCE | 2003年 / 527卷 / 1-3期

关键词：

density functional calculations; catalysis; physical adsorption; magnesium oxides; alcohols; surface electronic phenomena (work function; surface potential; surface states; etc.); surface structure; morphology; roughness; and topography;

D O I：

10.1016/S0039-6028(03)00010-4

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 methanol adsorption on several defects of the magnesium oxide surface were studied. Structural and electronic study with geometrical optimization and natural bond orbital (NBO) analysis were performed using a density functional theory (DIFT) method. Oxygen and magnesium with different coordination numbers have very different reactivity in this surface producing dissociated and non-dissociated species. These results are in agreement with infrared spectroscopy observations where CH3OH, OCH3 and OH species were found in defective MgO surfaces. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：89 / 99

页数：11

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