FigsharePub Date : 2018-11-12DOI: 10.1021/acs.jpcc.8b09361.s001
Yafei Zhao (2050681), Jian Tu (490588), Yizhe Sun (5277560), Xiaoying Hu (2079796), Jiai Ning (5953769), Wei Wang (17594), Fengqiu Wang (4435999), Yongbing Xu (1501567), Liang He (305820)
{"title":"Enhanced Photocatalytic Activity of 2H-MoSe<sub>2</sub> by 3d Transition-MetalnDoping","authors":"Yafei Zhao (2050681), Jian Tu (490588), Yizhe Sun (5277560), Xiaoying Hu (2079796), Jiai Ning (5953769), Wei Wang (17594), Fengqiu Wang (4435999), Yongbing Xu (1501567), Liang He (305820)","doi":"10.1021/acs.jpcc.8b09361.s001","DOIUrl":"https://doi.org/10.1021/acs.jpcc.8b09361.s001","url":null,"abstract":"To develop MoSe<sub>2</sub>-based photocatalysts, increasing thencatalytic activity of 2H-MoSe<sub>2</sub> is essential. In this work,nthe electronic and photocatalytic properties of 3d transition metal-dopedn(Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) 2H-MoSe<sub>2</sub> wereninvestigated by first-principles calculations. The results indicatenthat Sc, Ti, V, Cr, Mn, Fe, and Co atoms tend to substitute the Monatoms under a Se-rich condition, whereas Ni, Cu, and Zn atoms prefernto occupy the interstitial positions. More importantly, Sc- and Ti-dopedn2H-MoSe<sub>2</sub> can enhance the photocatalytic activity by increasingnthe oxidizability of photogenerated holes, suppressing the recombinationnof photogenerated carriers, and increasing the number of catalyticnactive sites.","PeriodicalId":523317,"journal":{"name":"Figshare","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147913937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}