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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| Published in | Journal of Central South University Vol. 21; no. 10; pp. 3945 - 3954 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Heidelberg
Central South University
01.10.2014
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 2095-2899 2227-5223 |
| DOI | 10.1007/s11771-014-2382-9 |
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| Abstract | 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. |
|---|---|
| AbstractList | 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. |
| Author | Guo, Jin Long, Xian-hao Chen, Jian-hua Zhao, Cui-hua Kang, Duan |
| Author_xml | – sequence: 1 givenname: Jian-hua surname: Chen fullname: Chen, Jian-hua email: jhchen1971@sina.com organization: College of Chemistry and Chemical Engineering, Guangxi University, College of Resources and Metallurgy, Guangxi University – sequence: 2 givenname: Xian-hao surname: Long fullname: Long, Xian-hao organization: College of Chemistry and Chemical Engineering, Guangxi University – sequence: 3 givenname: Cui-hua surname: Zhao fullname: Zhao, Cui-hua organization: College of Materials Science and Technology, Guangxi University – sequence: 4 givenname: Duan surname: Kang fullname: Kang, Duan organization: College of Resources and Metallurgy, Guangxi University – sequence: 5 givenname: Jin surname: Guo fullname: Guo, Jin organization: College of Physics Science and Technology, Guangxi University |
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| Cites_doi | 10.1103/PhysRevLett.79.1337 10.1103/PhysRevB.13.5188 10.1103/PhysRev.140.A1133 10.1016/0301-7516(91)90044-J 10.1006/jcis.1994.1030 10.1021/jp100455s 10.1016/j.colsurfa.2005.05.012 10.1016/0021-9797(91)90370-N 10.1016/S1003-6326(09)60266-1 10.1007/s11771-998-0048-1 10.1007/s00269-002-0296-9 10.1016/S1003-6326(09)60348-4 10.1103/PhysRevB.46.6671 10.1103/RevModPhys.61.689 10.1063/1.1566936 10.1103/PhysRevB.16.1748 10.1103/PhysRevB.41.7892 10.1016/S1003-6326(09)60169-2 10.1016/j.cplett.2011.06.078 |
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| Keywords | density-functional theory (DFT) calculation H sulfide minerals surfaces O molecule electronic properties relaxation |
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| Snippet | First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS
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| Title | DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule |
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