DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS 2 , Sb 2 S 3 , Cu 2 S, ZnS, PbS and FeS 2 ) in presence of H 2 O molecule. The calculated results show that the structure and electronic properties of sulfide mineral...

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Bibliographic Details
Published inJournal of Central South University Vol. 21; no. 10; pp. 3945 - 3954
Main Authors Chen, Jian-hua, Long, Xian-hao, Zhao, Cui-hua, Kang, Duan, Guo, Jin
Format Journal Article
LanguageEnglish
Published Heidelberg Central South University 01.10.2014
Subjects
Engineering
Metallic Materials
density-functional theory (DFT) calculation
H
sulfide minerals surfaces
O molecule
electronic properties
relaxation
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ISSN2095-2899
2227-5223
DOI10.1007/s11771-014-2382-9

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Summary:First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS 2 , Sb 2 S 3 , Cu 2 S, ZnS, PbS and FeS 2 ) in presence of H 2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H 2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H 2 O molecule. Hence, the influence of H 2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.
ISSN:2095-2899
2227-5223
DOI:10.1007/s11771-014-2382-9