• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
成果搜索

author:

Yin, G.-Y. (Yin, G.-Y..) [1] | Ding, K.-N. (Ding, K.-N..) [2] (Scholars:丁开宁) | Li, J.-Q. (Li, J.-Q..) [3]

Indexed by:

Scopus CSCD

Abstract:

The adsorption and decomposition of H2S on the ZnO (0001) surface have been investigated with first-principles calculations. The results reveal that H2S is dissociatively adsorbed on the clean ZnO (0001) surface to generate HS- and hydrogen species. To our interest, as indicated by Mulliken charge and density of states of the configuration calculation, the bonding mechanism of H2S on the ZnO (0001) surface can involve the donation of charge from the "s lone pairs" into the surface and the back donation of surface electrons to H2S. Therefore, the electrons should play an important role in decomposition. Furthermore, the reactivity of H2S adsorption and further thermal decomposition reactions on the ZnO (0001) surface have also been discussed by calculating the possible reaction pathways. As expected, H2 will be easily generated during the decomposition process.

Keyword:

Decomposition; DFT; Hydrogen sulfide; Thermal decomposition; ZnO (0001) surface

Community:

  • [ 1 ] [Yin, G.-Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Yin, G.-Y.]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 3 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 4 ] [Ding, K.-N.]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 5 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 6 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China

Reprint 's Address:

  • 丁开宁

    [Ding, K.-N.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Show more details

Related Keywords:

Related Article:

Source :

Jiegou Huaxue

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2010

Issue: 8

Volume: 29

Page: 1139-1146

0 . 6 2 4

JCR@2010

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

Online/Total:275/10064010
Address:FZU Library(No.2 Xuyuan Road, Fuzhou, Fujian, PRC Post Code:350116) Contact Us:0591-22865326
Copyright:FZU Library Technical Support:Beijing Aegean Software Co., Ltd. 闽ICP备05005463号-1