{"title":"揭示新合成的二维 TMCC 单层在 H2S 气体传感方面的潜力：DFT 研究","authors":"Unnati Jethawa , Ajay Chaudhari , Brahmananda Chakraborty","doi":"10.1016/j.surfin.2024.105098","DOIUrl":null,"url":null,"abstract":"<div><div>The 2D monolayer of transition metal carbo-dichalcogenide (TMCC) has been recently synthesized from its bulk form. It is a unique blend of MXenes and transition metal dichalcogenides (TMDCs), offering superior properties compared to its individual parent components. TMCC has not yet been explored for its potential in gas sensing applications, motivating us to investigate its performance for detecting H<sub>2</sub>S gas molecule. The pristine monolayer of TMCC (Nb<sub>2</sub>S<sub>2</sub>C) exhibited weak H<sub>2</sub>S adsorption energy (-0.18 eV), leading to low sensitivity, poor selectivity, underscoring surface modification. The decoration strategy was incorporated by considering transition metal (TM) atoms like Ti, Co, Cu, Pd and Ag. Ti and Co decorated TMCC showed superior H<sub>2</sub>S gas sensing performance. Ti showed maximum binding energy (-5.44 eV) followed by Co (-4.91 eV). The adsorption energy of H<sub>2</sub>S on Ti and Co decorated TMCC were comparable having values of -1.08 eV and -1.09 eV respectively while showing respective practical recovery time of 6 s and 8.5 s at 350 K, respectively. The improved adsorption mechanism is due to orbital interaction and charge transfer. Work function sensitivity and thermal stability upto 400 K was assessed. The study shows Ti and Co decorated TMCC monolayer as a suitable candidate for H<sub>2</sub>S sensing, inspiring experimentalists to fabricate TMCC-based H<sub>2</sub>S sensors.</div></div>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":null,"pages":null},"PeriodicalIF":8.3000,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Unveiling the potential of newly synthesized 2D TMCC monolayer for H2S gas sensing: A DFT study\",\"authors\":\"Unnati Jethawa , Ajay Chaudhari , Brahmananda Chakraborty\",\"doi\":\"10.1016/j.surfin.2024.105098\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The 2D monolayer of transition metal carbo-dichalcogenide (TMCC) has been recently synthesized from its bulk form. It is a unique blend of MXenes and transition metal dichalcogenides (TMDCs), offering superior properties compared to its individual parent components. TMCC has not yet been explored for its potential in gas sensing applications, motivating us to investigate its performance for detecting H<sub>2</sub>S gas molecule. The pristine monolayer of TMCC (Nb<sub>2</sub>S<sub>2</sub>C) exhibited weak H<sub>2</sub>S adsorption energy (-0.18 eV), leading to low sensitivity, poor selectivity, underscoring surface modification. The decoration strategy was incorporated by considering transition metal (TM) atoms like Ti, Co, Cu, Pd and Ag. Ti and Co decorated TMCC showed superior H<sub>2</sub>S gas sensing performance. Ti showed maximum binding energy (-5.44 eV) followed by Co (-4.91 eV). The adsorption energy of H<sub>2</sub>S on Ti and Co decorated TMCC were comparable having values of -1.08 eV and -1.09 eV respectively while showing respective practical recovery time of 6 s and 8.5 s at 350 K, respectively. The improved adsorption mechanism is due to orbital interaction and charge transfer. Work function sensitivity and thermal stability upto 400 K was assessed. The study shows Ti and Co decorated TMCC monolayer as a suitable candidate for H<sub>2</sub>S sensing, inspiring experimentalists to fabricate TMCC-based H<sub>2</sub>S sensors.</div></div>\",\"PeriodicalId\":5,\"journal\":{\"name\":\"ACS Applied Materials & Interfaces\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":8.3000,\"publicationDate\":\"2024-09-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Materials & Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2468023024012549\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Materials & Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024012549","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Unveiling the potential of newly synthesized 2D TMCC monolayer for H2S gas sensing: A DFT study
The 2D monolayer of transition metal carbo-dichalcogenide (TMCC) has been recently synthesized from its bulk form. It is a unique blend of MXenes and transition metal dichalcogenides (TMDCs), offering superior properties compared to its individual parent components. TMCC has not yet been explored for its potential in gas sensing applications, motivating us to investigate its performance for detecting H2S gas molecule. The pristine monolayer of TMCC (Nb2S2C) exhibited weak H2S adsorption energy (-0.18 eV), leading to low sensitivity, poor selectivity, underscoring surface modification. The decoration strategy was incorporated by considering transition metal (TM) atoms like Ti, Co, Cu, Pd and Ag. Ti and Co decorated TMCC showed superior H2S gas sensing performance. Ti showed maximum binding energy (-5.44 eV) followed by Co (-4.91 eV). The adsorption energy of H2S on Ti and Co decorated TMCC were comparable having values of -1.08 eV and -1.09 eV respectively while showing respective practical recovery time of 6 s and 8.5 s at 350 K, respectively. The improved adsorption mechanism is due to orbital interaction and charge transfer. Work function sensitivity and thermal stability upto 400 K was assessed. The study shows Ti and Co decorated TMCC monolayer as a suitable candidate for H2S sensing, inspiring experimentalists to fabricate TMCC-based H2S sensors.
期刊介绍：
ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
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