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

作　　者：Yingchao Liu Jianhua Chen Yuqiong Li Cuihua Zhao 

机构地区：[1]School of Chemistry&Chemical Engineering,School of Resources,Environment and Materials,Guangxi University,Nanning 530004,China [2]Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials,Guangxi University,Nanning 530004,China

出　　处：《International Journal of Mining Science and Technology》2023年第8期1055-1063,共9页矿业科学技术学报（英文版）

基　　金：The authors are grateful for the financial support provided by the National Natural Science Foundation of China(NSFC)(Nos.51974094,51964004,and U20A20269).

摘　　要：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 H_(2)O and O_(2)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 H_(2)O molecules tend to adsorb on the surface Fe atoms more than on the surface Cu atoms.Then,we studied various adsorption behaviors of the O_(2)molecule.It is found that the adsorption on the hollow FeAFe site is the most stable case;however,O_(2)is undissociated.Two adsorption cases will happen when H_(2)OAO_(2)adsorb simultaneously on the surface.For the S site,the H_(2)O molecule thoroughly dissociated and formed SAO species,and the other case is H_(2)O undissociated adsorbing at the Cu site.For the former case,it is interesting that H_(2)O is dissociated before O_(2).

关 键 词：CHALCOPYRITE Water molecule Oxygen molecule CO-ADSORPTION 

分 类 号：TD952[矿业工程—选矿]