Enhanced gas sensing in transition metal-doped Ga2O3 monolayer

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-12 DOI:10.1016/j.comptc.2025.115145

Zihan Chen , Hui Feng , Huahan Zhan , Junyong Kang , Yongliang Zhou

引用次数: 0

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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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： 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.