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DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule
  • ISSN号:1004-0609
  • 期刊名称:《中国有色金属学报》
  • 时间:0
  • 分类:O481[理学—固体物理;理学—物理] P578.2[天文地球—矿物学;天文地球—地质学]
  • 作者机构:[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
  • 相关基金:Project(51164001)supported by the National Natural Science Foundation of China
中文摘要:

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 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 H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

英文摘要:

First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 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 H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.

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期刊信息
  • 《中国有色金属学报》
  • 中国科技核心期刊
  • 主管单位:中国科学技术协会
  • 主办单位:中国有色金属学会
  • 主编:黄伯云
  • 地址:湖南省长沙市中南大学内
  • 邮编:410083
  • 邮箱:f-ysxb@csu.edu.cn
  • 电话:0731-88876765 88877197
  • 国际标准刊号:ISSN:1004-0609
  • 国内统一刊号:ISSN:43-1238/TG
  • 邮发代号:42-218
  • 获奖情况:
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘(网络版),荷兰文摘与引文数据库,美国工程索引,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊(2004版),中国北大核心期刊(2008版),中国北大核心期刊(2011版),中国北大核心期刊(2014版),中国北大核心期刊(2000版)
  • 被引量:33974