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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.
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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
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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