矿业科学技术学报(英文版)2023，Vol.33Issue(8) ：1055-1063.DOI:10.1016/j.ijmst.2023.06.004

First-principles study on the co-adsorption of water and oxygen molecules on chalcopyrite(112)-M surface

Yingchao Liu Jianhua Chen Yuqiong Li Cuihua Zhao
矿业科学技术学报(英文版)2023，Vol.33Issue(8) ：1055-1063.DOI:10.1016/j.ijmst.2023.06.004
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First-principles study on the co-adsorption of water and oxygen molecules on chalcopyrite(112)-M surface

Yingchao Liu 1Jianhua Chen 2Yuqiong Li 2Cuihua Zhao2
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作者信息

  • 1. School of Chemistry & Chemical Engineering,School of Resources,Environment and Materials,Guangxi University,Nanning 530004,China
  • 2. School of Chemistry & Chemical Engineering,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
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Abstract

Chalcopyrite is a common copper-bearing mineral with antiferromagnetic properties.However,this property has rarely been considered in previous studies for detailed adsorption behaviors of molecules on chalcopyrite.Based on density functional theory(DFT),new adsorption pathways by H2O and O2 on the chalcopyrite metal terminated(112)surface((112)-M)is found in this work.First,through simulating the adsorption of an isolated water molecule and monolayer water molecules,it is confirmed that H2O molecules tend to adsorb on the surface Fe atoms more than on the surface Cu atoms.Then,we studied various adsorption behaviors of the O2 molecule.It is found that the adsorption on the hollow Fe—Fe site is the most stable case;however,O2 is undissociated.Two adsorption cases will happen when H2O—O2 adsorb simultaneously on the surface.For the S site,the H2O molecule thoroughly dissociated and formed S—O species,and the other case is H2O undissociated adsorbing at the Cu site.For the former case,it is interesting that H2O is dissociated before O2.

Key words

Chalcopyrite/Water molecule/Oxygen molecule/Co-adsorption

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基金项目

National Natural Science Foundation of China(NSFC)(51974094)

National Natural Science Foundation of China(NSFC)(51964004)

National Natural Science Foundation of China(NSFC)(U20A20269)

出版年

2023
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)

CSTPCDCSCD北大核心EI
影响因子：1.222
ISSN：2095-2686
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