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

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Abstract

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces (MoS2, Sb2S3, Cu2S, ZnS, PbS and FeS2) in presence of H2O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2O 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 H2O molecule. Hence, the influence of H2O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China

    Jian-hua Chen  (陈建华) & Xian-hao Long  (龙贤灏)

  2. College of Resources and Metallurgy, Guangxi University, Nanning, 530004, China

    Jian-hua Chen  (陈建华) & Duan Kang  (康端)

  3. College of Materials Science and Technology, Guangxi University, Nanning, 530004, China

    Cui-hua Zhao  (赵翠华)

  4. College of Physics Science and Technology, Guangxi University, Nanning, 530004, China

    Jin Guo  (郭进)

Authors
  1. Jian-hua Chen  (陈建华)
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  2. Xian-hao Long  (龙贤灏)
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  3. Cui-hua Zhao  (赵翠华)
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  4. Duan Kang  (康端)
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  5. Jin Guo  (郭进)
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Corresponding author

Correspondence to Jian-hua Chen  (陈建华).

Additional information

Foundation item: Project(51164001) supported by the National Natural Science Foundation of China

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Chen, Jh., Long, Xh., Zhao, Ch. et al. DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule. J. Cent. South Univ. 21, 3945–3954 (2014). https://doi.org/10.1007/s11771-014-2382-9

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  • DOI: https://doi.org/10.1007/s11771-014-2382-9

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