Mercury Species and SO2 Adsorption on CaO(100)

被引：73

作者：

Sasmaz, Erdem ^{[1
]}

Wilcox, Jennifer ^{[1
]}

机构：

[1] Stanford Univ, Sch Earth Sci, Dept Energy Resources Engn, Stanford, CA 94305 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 42期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1021/jp801250h

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：

First principles-based quantum mechanical tools based upon Density Functional Theory were used to investigate the binding mechanism of Hg species and SO2 on CaO(100) surfaces for parallel and perpendicular orientations. One-fold, 2-fold and 3-fold high symmetry adsorption sites have been examined for the species, Hg-0, SO2, HgCl, HgCl, and HgO. It has been discovered that HgCl, HgCl2, and SO2 are strongly adsorbed on the CaO(100) surface at 0.125 ML coverage with chemisorption as the likely adsorption mechanism. Binding energies of Hg-0 are minimal indicating a physisorption mechanism.

引用

页码：16484 / 16490

页数：7

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