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author:

Yang Ya-Li (Yang Ya-Li.) [1] | Chen Wen-Kai (Chen Wen-Kai.) [2] (Scholars:陈文凯) | Lu Chun-Hai (Lu Chun-Hai.) [3] | Guo Xin (Guo Xin.) [4]

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The adsorption of H2S, HS and S on the different sites of cubic ZrO2 (110) surface has been studies by density functional theory calculation with GGA-PW91 method. The results of geometry optimization indicate that the stable structures of dissociative adsorption are H2S molecules adsorbed on bridge sites and parallel on the hollow site. SH and S were found to prefer bridge sites and top sites, respectively. The analysis Of Mulliken population and density of states indicates that p orbital in sulfur interacted with d orbital in zirconium. Complete linear synchronous transit (LST) and quadratic synchronous transit (QST) methods were used to search the transition state for dissociation reaction. The results reveal that H2S dissociated on ZrO2 (110) surface and formed hydroxyl and sulfhydryl groups.

Keyword:

adsorption decomposition density functional theory H2S ZrO2

Community:

  • [ 1 ] [Yang Ya-Li]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Lu Chun-Hai]China Acad Engn Phys, Mianyang 621900, Sichuan, Peoples R China
  • [ 4 ] [Guo Xin]Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

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Source :

CHINESE JOURNAL OF INORGANIC CHEMISTRY

ISSN: 1001-4861

CN: 32-1185/O6

Year: 2009

Issue: 8

Volume: 25

Page: 1457-1463

0 . 6 0 6

JCR@2009

0 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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