Renchu Zhao , Dachang Chen , Jie Li , Qing Miao , Ke Liu , Beibei Xiao
{"title":"ZnFe2O4 (111) 表面对有毒气体的选择性吸附和传感机制：第一原理研究","authors":"Renchu Zhao , Dachang Chen , Jie Li , Qing Miao , Ke Liu , Beibei Xiao","doi":"10.1016/j.colcom.2024.100784","DOIUrl":null,"url":null,"abstract":"<div><p>ZnFe<sub>2</sub>O<sub>4</sub> possesses an excellent gas-sensing performance, but its sensing mechanism towards different toxic gas molecules requires further exploration. In this study, the competitive adsorption and sensing properties of several toxic gases (NO<sub>2</sub>, NO, SO<sub>2</sub>, CO, H<sub>2</sub>S, and NH<sub>3</sub>) on the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface were investigated using density functional theory (DFT) calculations. The adsorption energy, charge transfer (Q<sub>T</sub>), occupation function, adsorption free energy, charge density difference (CDD), and density of states (DOS) were compared. The results reveal that the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface exhibits obvious adsorption for NH<sub>3</sub>, H<sub>2</sub>S, NO<sub>2</sub>, and H<sub>2</sub>O, besides the selectivity of NH<sub>3</sub> molecule is highest. Strong chemical interactions exist between these harmful gas molecules and the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface. This study offers valuable theoretical insights into the selective adsorption and sensing mechanism, contributing to the development of high-performance gas sensors to detect toxic gases.</p></div>","PeriodicalId":10483,"journal":{"name":"Colloid and Interface Science Communications","volume":"60 ","pages":"Article 100784"},"PeriodicalIF":4.7000,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2215038224000190/pdfft?md5=de62fdcf00d2096b4d7164343e2fc1ca&pid=1-s2.0-S2215038224000190-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Selective adsorption and sensing mechanism of ZnFe2O4 (111) surface towards toxic gases:A first-principles study\",\"authors\":\"Renchu Zhao , Dachang Chen , Jie Li , Qing Miao , Ke Liu , Beibei Xiao\",\"doi\":\"10.1016/j.colcom.2024.100784\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>ZnFe<sub>2</sub>O<sub>4</sub> possesses an excellent gas-sensing performance, but its sensing mechanism towards different toxic gas molecules requires further exploration. In this study, the competitive adsorption and sensing properties of several toxic gases (NO<sub>2</sub>, NO, SO<sub>2</sub>, CO, H<sub>2</sub>S, and NH<sub>3</sub>) on the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface were investigated using density functional theory (DFT) calculations. The adsorption energy, charge transfer (Q<sub>T</sub>), occupation function, adsorption free energy, charge density difference (CDD), and density of states (DOS) were compared. The results reveal that the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface exhibits obvious adsorption for NH<sub>3</sub>, H<sub>2</sub>S, NO<sub>2</sub>, and H<sub>2</sub>O, besides the selectivity of NH<sub>3</sub> molecule is highest. Strong chemical interactions exist between these harmful gas molecules and the ZnFe<sub>2</sub>O<sub>4</sub> (111) surface. This study offers valuable theoretical insights into the selective adsorption and sensing mechanism, contributing to the development of high-performance gas sensors to detect toxic gases.</p></div>\",\"PeriodicalId\":10483,\"journal\":{\"name\":\"Colloid and Interface Science Communications\",\"volume\":\"60 \",\"pages\":\"Article 100784\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2024-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2215038224000190/pdfft?md5=de62fdcf00d2096b4d7164343e2fc1ca&pid=1-s2.0-S2215038224000190-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Colloid and Interface Science Communications\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2215038224000190\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Colloid and Interface Science Communications","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2215038224000190","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Selective adsorption and sensing mechanism of ZnFe2O4 (111) surface towards toxic gases:A first-principles study
ZnFe2O4 possesses an excellent gas-sensing performance, but its sensing mechanism towards different toxic gas molecules requires further exploration. In this study, the competitive adsorption and sensing properties of several toxic gases (NO2, NO, SO2, CO, H2S, and NH3) on the ZnFe2O4 (111) surface were investigated using density functional theory (DFT) calculations. The adsorption energy, charge transfer (QT), occupation function, adsorption free energy, charge density difference (CDD), and density of states (DOS) were compared. The results reveal that the ZnFe2O4 (111) surface exhibits obvious adsorption for NH3, H2S, NO2, and H2O, besides the selectivity of NH3 molecule is highest. Strong chemical interactions exist between these harmful gas molecules and the ZnFe2O4 (111) surface. This study offers valuable theoretical insights into the selective adsorption and sensing mechanism, contributing to the development of high-performance gas sensors to detect toxic gases.
期刊介绍：
Colloid and Interface Science Communications provides a forum for the highest visibility and rapid publication of short initial reports on new fundamental concepts, research findings, and topical applications at the forefront of the increasingly interdisciplinary area of colloid and interface science.
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