{"title":"从第一性原理设计CO2还原光催化剂","authors":"M. Nolan, S. Rhatigan, W. Daly, Marco Fronzi","doi":"10.1109/NANO.2018.8626340","DOIUrl":null,"url":null,"abstract":"We present density functional theory simulations of novel heterostructures composed of <tex>$\\text{TiO}_{2}$</tex> rutile and anatase modified with nanoclusters of <tex>$\\text{Bi}_{2}\\mathrm{O}_{3}, \\ \\text{Cr}_{2}\\mathrm{O}_{3}$</tex> and <tex>$\\text{ZrO}_{2}$</tex>. These heterostructures are shown to adsorb and activate CO<inf>2</inf>; this is characterised by strong adsorption energies, a bending of the CO<inf>2</inf> molecule and elongation of C-O distances in the molecule.","PeriodicalId":425521,"journal":{"name":"2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO)","volume":"3 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2018-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Design of Photocatalysts for CO2 Reduction from First Principles\",\"authors\":\"M. Nolan, S. Rhatigan, W. Daly, Marco Fronzi\",\"doi\":\"10.1109/NANO.2018.8626340\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We present density functional theory simulations of novel heterostructures composed of <tex>$\\\\text{TiO}_{2}$</tex> rutile and anatase modified with nanoclusters of <tex>$\\\\text{Bi}_{2}\\\\mathrm{O}_{3}, \\\\ \\\\text{Cr}_{2}\\\\mathrm{O}_{3}$</tex> and <tex>$\\\\text{ZrO}_{2}$</tex>. These heterostructures are shown to adsorb and activate CO<inf>2</inf>; this is characterised by strong adsorption energies, a bending of the CO<inf>2</inf> molecule and elongation of C-O distances in the molecule.\",\"PeriodicalId\":425521,\"journal\":{\"name\":\"2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO)\",\"volume\":\"3 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/NANO.2018.8626340\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/NANO.2018.8626340","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Design of Photocatalysts for CO2 Reduction from First Principles
We present density functional theory simulations of novel heterostructures composed of $\text{TiO}_{2}$ rutile and anatase modified with nanoclusters of $\text{Bi}_{2}\mathrm{O}_{3}, \ \text{Cr}_{2}\mathrm{O}_{3}$ and $\text{ZrO}_{2}$. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.
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