The adsorption and dissociation of H2S on the oxygen-deficient ZnO(10(1)over-bar0) surface: A density functional theory study

被引：25
|
作者：
Ling, Lixia [1 ,2 ]
Wu, Jianbing [3 ]
Song, Jiajia [3 ]
Han, Peide [2 ]
Wang, Baojun [3 ]
机构：
[1] Taiyuan Univ Technol, Res Inst Special Chem, Taiyuan 030024, Shanxi, Peoples R China
[2] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Shanxi, Peoples R China
[3] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Shanxi, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 1000卷
基金：
中国国家自然科学基金;
关键词：
Adsorption; Dissociation; H2S; Oxygen-deficient ZnO(10(1)over-bar0) surface; DFT; GENERALIZED GRADIENT APPROXIMATION; OXIDE SORBENTS; AB-INITIO; ZNO; REMOVAL; 10(1)OVER-BAR0; CHEMISORPTION; VACANCIES; DEFECTS; MODEL;
D O I：
10.1016/j.comptc.2012.09.011
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 and dissociation of H2S on the oxygen-deficient ZnO(10 (1) over bar0) surface have been investigated by using the density functional theory (DFT) method with PW91 functional and DNP basis set. H2S is dissociatively adsorbed on the oxygen-deficient ZnO(10 (1) over bar0) surface without an energy barrier, which is the first dehydrogenation step. The second dehydrogenation step takes place via H transferring from S in SH to the surface O atom forming OH group by overcoming an energy barrier of 22.69 kJ.mol(-1). Our results show that the adsorption of the dissociated S atom is more stable on the oxygen-deficient surface than on the perfect surface. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：26 / 32
页数：7
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