{"title":"不同表面的 sm-BiVO4 光催化性能的理论研究","authors":"Xiong Zhang , Linwei Yao , Hongyuan Zhao , Fuchun Zhang , Zhiyong Zhang","doi":"10.1016/j.chemphys.2024.112426","DOIUrl":null,"url":null,"abstract":"<div><p>The photocatalytic performance of a semiconductor photocatalyst mainly depends on the exposure degree of the crystal surface with high catalytic performance. The research focused on sm-BiVO<sub>4</sub>, which exhibits superior photocatalytic performance, as the subject of the study. Based on Density Functional Theory (DFT), the stability, electrical properties, optical properties, adsorption properties and surface activity of 7 low-index faces and one easily formed (1<!--> <!-->1<!--> <!-->2) crystal face of monoclinic clinobisvanite bismuth scheelite (sm-BiVO<sub>4</sub>) were investigated. The results show that the (0<!--> <!-->0<!--> <!-->1) crystal faces of sm-BiVO<sub>4</sub> have the highest stability compared to other crystal faces. Bi atoms have the highest number of electrons from VO<sub>4</sub><sup>3−</sup>, the highest light absorption efficiency and the highest surface activity. This work not only contributes to the understanding of sm-BiVO<sub>4</sub> but also demonstrates that the (0<!--> <!-->0<!--> <!-->1) crystal faces of sm-BiVO<sub>4</sub> has great potential for photocatalytic applications.</p></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"587 ","pages":"Article 112426"},"PeriodicalIF":2.0000,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties\",\"authors\":\"Xiong Zhang , Linwei Yao , Hongyuan Zhao , Fuchun Zhang , Zhiyong Zhang\",\"doi\":\"10.1016/j.chemphys.2024.112426\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The photocatalytic performance of a semiconductor photocatalyst mainly depends on the exposure degree of the crystal surface with high catalytic performance. The research focused on sm-BiVO<sub>4</sub>, which exhibits superior photocatalytic performance, as the subject of the study. Based on Density Functional Theory (DFT), the stability, electrical properties, optical properties, adsorption properties and surface activity of 7 low-index faces and one easily formed (1<!--> <!-->1<!--> <!-->2) crystal face of monoclinic clinobisvanite bismuth scheelite (sm-BiVO<sub>4</sub>) were investigated. The results show that the (0<!--> <!-->0<!--> <!-->1) crystal faces of sm-BiVO<sub>4</sub> have the highest stability compared to other crystal faces. Bi atoms have the highest number of electrons from VO<sub>4</sub><sup>3−</sup>, the highest light absorption efficiency and the highest surface activity. This work not only contributes to the understanding of sm-BiVO<sub>4</sub> but also demonstrates that the (0<!--> <!-->0<!--> <!-->1) crystal faces of sm-BiVO<sub>4</sub> has great potential for photocatalytic applications.</p></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"587 \",\"pages\":\"Article 112426\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-08-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010424002556\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010424002556","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties
The photocatalytic performance of a semiconductor photocatalyst mainly depends on the exposure degree of the crystal surface with high catalytic performance. The research focused on sm-BiVO4, which exhibits superior photocatalytic performance, as the subject of the study. Based on Density Functional Theory (DFT), the stability, electrical properties, optical properties, adsorption properties and surface activity of 7 low-index faces and one easily formed (1 1 2) crystal face of monoclinic clinobisvanite bismuth scheelite (sm-BiVO4) were investigated. The results show that the (0 0 1) crystal faces of sm-BiVO4 have the highest stability compared to other crystal faces. Bi atoms have the highest number of electrons from VO43−, the highest light absorption efficiency and the highest surface activity. This work not only contributes to the understanding of sm-BiVO4 but also demonstrates that the (0 0 1) crystal faces of sm-BiVO4 has great potential for photocatalytic applications.
期刊介绍：
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
