首页|Water-oxygen interaction on marcasite (101) surface:DFT calculation

Water-oxygen interaction on marcasite (101) surface:DFT calculation

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Marcasite (FeS2) is widespread in nature,its oxidation plays a vital role in acid mine drainage,mineral resource recovery,and photoelectric material applications.In this paper,the oxidation mechanism of marcasite has been studied for the first time using density functional theory (DFT).It is found that,unlike the oxidation of pyrite,the oxidation of marcasite merely occurs at surface S atoms.Under the coexis-tence of water and oxygen,S atoms around surface Fe atoms are replaced by O atoms.The surface S sites are initially oxidized to form S==O bonds,and continue to adsorb oxygen to gradually generate SO32-,SO42-species,and eventually FeSO4.In this process,H2O molecules participate in neither oxidation nor disso-ciation,and they are adsorbed on surface Fe sites in the form of molecules,i.e.,all O atoms in SO42-derive from oxygen rather than water molecules.

MarcasiteSurface oxidationAdsorptionDensity functional theory

Junjie Zhang、Yuqiong Li、Jianhua Chen

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School of Resources,Environment and Materials,Guangxi University,Nanning 530004,China

Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials,Guangxi University,Nanning 530004,China

National Natural Science Foundation of China (NSFC)National Natural Science Foundation of China (NSFC)National Natural Science Foundation of China (NSFC)

5197409451874106U20A20269

2022

矿业科学技术学报(英文版)
中国矿业大学

矿业科学技术学报(英文版)

CSTPCDCSCDSCIEI
影响因子：1.222
ISSN：2095-2686
年,卷(期)：2022.32(1)
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