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 Yuanjia Luo;Wei Sun;Haisheng Han;Jian Peng;Feng Jiang

作者机构：School of Minerals Processing and BioengineeringCentral South UniversityChangsha 410083China 

出 版 物：《International Journal of Mining Science and Technology》 (矿业科学技术学报(英文版))

年 卷 期：2025年第35卷第1期

页      面：149-157页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

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 

主　　题：First-principles Oxidation Sphalerite H_(2)O Lower energy barrier 

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 ***,dissociated adsorption of single H_(2)O will not *** was preferred to be adsorbed on the top Zn atom on sphalerite surface in molecular form through Zn-O ***,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) *** the absence of H_(2)O ,when SO_(2) was generated,further oxidation of which would form neutral zinc *** 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 ***,the occurrence of sphalerite oxidation was accelerated.