DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule
来源期刊：中南大学学报(英文版)2014年第10期
论文作者：CHEN Jian-hua(陈建华) LONG Xian-hao(龙贤灏) ZHAO Cui-hua(赵翠华) KANG Duan(康端) GUO Jin(郭进)
文章页码：3945 - 3954
Key words：sulfide minerals surfaces; H2O molecule; relaxation; electronic properties; density-functional theory (DFT) calculation
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.
CHEN Jian-hua(陈建华)1, 2, LONG Xian-hao(龙贤灏)1, ZHAO Cui-hua(赵翠华)3, KANG Duan(康端)2, GUO Jin(郭进)4
(1. College of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;
2. College of Resources and Metallurgy, Guangxi University, Nanning 530004, China;
3. College of Materials Science and Technology, Guangxi University, Nanning 530004, China；
4. College of Physics Science and Technology, Guangxi University, Nanning 530004, China)
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.
Key words:sulfide minerals surfaces; H2O molecule; relaxation; electronic properties; density-functional theory (DFT) calculation
