A density functional study of water and methanol chemisorption on MgO(110)

被引：29

作者：

Gay, ID ^{[1
]}

Harrison, NM

机构：

[1] Simon Fraser Univ, Dept Chem, Burnaby, BC V5A 1S6, Canada

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[3] Daresbury Lab, CCLRC, Warrington WA4 4AD, Cheshire, England

来源：

SURFACE SCIENCE | 2005年 / 591卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

magnesium oxide; MgO(110); MgO(100); water adsorption; methanol adsorption; DFT calculation;

D O I：

10.1016/j.susc.2005.06.092

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：

Periodic density functional calculations have been used to study the adsorption of water and methanol on the (110) surface of MgO. A brief re-investigation of the (100) surface confirms previous results that the dissociative adsorption of H2O on MgO(100) is energetically unfavourable. We find the same to be true of CH3OH. On the (110) surface, both water and methanol are strongly adsorbed, with high energies of adsorption. Water is dissociatively adsorbed with Delta E ranging from -290 kJ/mol at low coverage to -240 kJ/mol at a full monolayer. The adsorption of water is found not to be activated. Delta E for adsorption of methanol ranges from -255 to -240 kJ/mol. A mixed water-methanol adsorption layer is also possible, with a similar binding energy. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：13 / 22

页数：10