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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.
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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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