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author:

Yin Gai-Yu (Yin Gai-Yu.) [1] | Ding Kai-Ning (Ding Kai-Ning.) [2] (Scholars:丁开宁) | Li Jun-Qian (Li Jun-Qian.) [3]

Indexed by:

SCIE 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, H-2 will be easily generated during the decomposition process.

Keyword:

decomposition DFT hydrogen sulfide thermal decomposition ZnO (0001) surface

Community:

  • [ 1 ] [Ding Kai-Ning]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] [Ding Kai-Ning]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 丁开宁

    [Ding Kai-Ning]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

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

CAS 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: 0

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