Uncovering the oxidation mechanism of sphalerite(ZnS)in the absence and presence of water:A first-principles investigation  

作　　者：Yuanjia Luo Wei Sun Haisheng Han Jian Peng Feng Jiang 

机构地区：[1]School of Minerals Processing and Bioengineering,Central South University,Changsha 410083,China

出　　处：《International Journal of Mining Science and Technology》2025年第1期149-157,共9页矿业科学技术学报(英文版)

基　　金：supported by the Postdoctoral Fellowship Program(Grade A)of China Postdoctoral Science Foundation(No.BX20240429);the National Science and Technology Major Project of the Ministry of Science and Technology of China(No.2024ZD1004007);the National Key R&D Program of China(Nos.2022YFC2904502 and 2022YFC2904501);the National Natural Science Foundation of China(No.52204298);the Major Science and Technology Projects in Yunnan Province(No.202202AB080012);the High Performance Computing Center of Central South University。

摘　　要：Herein,a first-principles investigation was innovatively conducted to research the surface oxidation of ZnS-like sphalerite in the absence and presence of H_(2)O .The findings showed that single O_(2) was preferred to be dissociated adsorption on sphalerite surface by generating SAO and Zn AO bonds,and the S atom on the surface was the most energy-supported site for O_(2) adsorption,on which a≡Zn-O-S-O-Zn≡structure will be formed.However,dissociated adsorption of single H_(2)O will not happen.It was preferred to be adsorbed on the top Zn atom on sphalerite surface in molecular form through Zn-O bond.Besides,sphalerite oxidation can occur as if O_(2) was present regardless of the presence of H_(2)O ,and when H_(2)O and O_(2) coexisted,the formation of sulfur oxide(SO_(2) )needed a lower energy barrier and it was easier to form on sphalerite surface than that only O_(2) existed.In the absence of H_(2)O ,when SO_(2) was generated,further oxidation of which would form neutral zinc sulfate.In the presence of H_(2)O ,the formation of SO_(2) on sphalerite surface was easier and the rate of further oxidation to form sulfate was also greater.Consequently,the occurrence of sphalerite oxidation was accelerated.

关 键 词：FIRST-PRINCIPLES Oxidation SPHALERITE H_(2)O Lower energy barrier 

分 类 号：TD91[矿业工程—选矿]