{"title":"Enhanced gas sensing in transition metal-doped Ga2O3 monolayer","authors":"Zihan Chen , Hui Feng , Huahan Zhan , Junyong Kang , Yongliang Zhou","doi":"10.1016/j.comptc.2025.115145","DOIUrl":null,"url":null,"abstract":"<div><div>We employed first-principles calculations to analyze the adsorption behaviors of four gases on pristine and transition metal (TM)-doped two-dimensional Ga<sub>2</sub>O<sub>3</sub> (2DGO). The adsorption configurations, energies, electron transfer mechanisms, band structures, density of states, and desorption characteristics of 2DGO were examined to assess its potential as an adsorbent and gas sensor. The results revealed that pristine 2DGO exhibited the highest adsorption energy for ammonia (NH<sub>3</sub>) among the studied gases. Furthermore, TM-doped 2DGO significantly enhanced its chemical interactions with carbon monoxide (CO), oxygen (O<sub>2</sub>), and nitrogen dioxide (NO<sub>2</sub>) gas molecules. Specifically, V-, Cr-, and Ni-doped 2DGO emerged as promising candidates for gas sensing applications involving O<sub>2</sub>, NO<sub>2</sub>, and CO/NH<sub>3</sub> detection, respectively, at specific temperatures.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115145"},"PeriodicalIF":3.0000,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25000817","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/12 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
We employed first-principles calculations to analyze the adsorption behaviors of four gases on pristine and transition metal (TM)-doped two-dimensional Ga2O3 (2DGO). The adsorption configurations, energies, electron transfer mechanisms, band structures, density of states, and desorption characteristics of 2DGO were examined to assess its potential as an adsorbent and gas sensor. The results revealed that pristine 2DGO exhibited the highest adsorption energy for ammonia (NH3) among the studied gases. Furthermore, TM-doped 2DGO significantly enhanced its chemical interactions with carbon monoxide (CO), oxygen (O2), and nitrogen dioxide (NO2) gas molecules. Specifically, V-, Cr-, and Ni-doped 2DGO emerged as promising candidates for gas sensing applications involving O2, NO2, and CO/NH3 detection, respectively, at specific temperatures.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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