{"title":"硫化铈镧矿(110)表面结构与特性的密度泛函理论研究","authors":"Cong Han, Yuxin Ao, Yanbai Shen, Sikai Zhao, Qiang Zhao, Shijie Zhou","doi":"10.3390/min14080801","DOIUrl":null,"url":null,"abstract":"Cerussite is an essential lead oxide mineral with increasing economic importance as lead sulfide resources deplete. This study utilizes density functional theory (DFT) to investigate the structural and electronic properties of the sulfurized cerussite (110) surface. The results show that when the cerussite crystal cleaves along the (110) plane, only the surface layer atoms undergo relaxation to reconstruct the surface, while the atoms located deeper have almost no impact on the reconstructed surface structure. The Pb atoms on the cerussite (110) surface react with the sulfurizing agent to form a PbS deposition layer with a structure similar to galena. This PbS deposition layer is tightly adsorbed onto the lead oxide layer through Pb-S bonds formed by S and subsurface lead oxide structure Pb atoms. The chemical reactivity of Pb atoms in the PbS layer on the sulfurized cerussite (110) surface is more potent than that of Pb atoms on the galena surface; additionally, the Pb atoms closer to the lead oxide layer exhibit slightly higher chemical reactivity than those farther away. This study provides insight into sulfurized cerussite surfaces’ structure and properties at an atomic level and assists in explaining the floating behavior of cerussite.","PeriodicalId":18601,"journal":{"name":"Minerals","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Density Functional Theory Study on Structure and Properties of Sulfurized Cerussite (110) Surface\",\"authors\":\"Cong Han, Yuxin Ao, Yanbai Shen, Sikai Zhao, Qiang Zhao, Shijie Zhou\",\"doi\":\"10.3390/min14080801\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Cerussite is an essential lead oxide mineral with increasing economic importance as lead sulfide resources deplete. This study utilizes density functional theory (DFT) to investigate the structural and electronic properties of the sulfurized cerussite (110) surface. The results show that when the cerussite crystal cleaves along the (110) plane, only the surface layer atoms undergo relaxation to reconstruct the surface, while the atoms located deeper have almost no impact on the reconstructed surface structure. The Pb atoms on the cerussite (110) surface react with the sulfurizing agent to form a PbS deposition layer with a structure similar to galena. This PbS deposition layer is tightly adsorbed onto the lead oxide layer through Pb-S bonds formed by S and subsurface lead oxide structure Pb atoms. The chemical reactivity of Pb atoms in the PbS layer on the sulfurized cerussite (110) surface is more potent than that of Pb atoms on the galena surface; additionally, the Pb atoms closer to the lead oxide layer exhibit slightly higher chemical reactivity than those farther away. This study provides insight into sulfurized cerussite surfaces’ structure and properties at an atomic level and assists in explaining the floating behavior of cerussite.\",\"PeriodicalId\":18601,\"journal\":{\"name\":\"Minerals\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Minerals\",\"FirstCategoryId\":\"89\",\"ListUrlMain\":\"https://doi.org/10.3390/min14080801\",\"RegionNum\":4,\"RegionCategory\":\"地球科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"GEOCHEMISTRY & GEOPHYSICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Minerals","FirstCategoryId":"89","ListUrlMain":"https://doi.org/10.3390/min14080801","RegionNum":4,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"GEOCHEMISTRY & GEOPHYSICS","Score":null,"Total":0}
Density Functional Theory Study on Structure and Properties of Sulfurized Cerussite (110) Surface
Cerussite is an essential lead oxide mineral with increasing economic importance as lead sulfide resources deplete. This study utilizes density functional theory (DFT) to investigate the structural and electronic properties of the sulfurized cerussite (110) surface. The results show that when the cerussite crystal cleaves along the (110) plane, only the surface layer atoms undergo relaxation to reconstruct the surface, while the atoms located deeper have almost no impact on the reconstructed surface structure. The Pb atoms on the cerussite (110) surface react with the sulfurizing agent to form a PbS deposition layer with a structure similar to galena. This PbS deposition layer is tightly adsorbed onto the lead oxide layer through Pb-S bonds formed by S and subsurface lead oxide structure Pb atoms. The chemical reactivity of Pb atoms in the PbS layer on the sulfurized cerussite (110) surface is more potent than that of Pb atoms on the galena surface; additionally, the Pb atoms closer to the lead oxide layer exhibit slightly higher chemical reactivity than those farther away. This study provides insight into sulfurized cerussite surfaces’ structure and properties at an atomic level and assists in explaining the floating behavior of cerussite.
期刊介绍:
Minerals (ISSN 2075-163X) is an international open access journal that covers the broad field of mineralogy, economic mineral resources, mineral exploration, innovative mining techniques and advances in mineral processing. It publishes reviews, regular research papers and short notes. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.