The sensing mechanism of Rh3 doped GaSe monolayer toward SF6 decomposition products: A first-principle study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-09-02 DOI:10.1016/j.comptc.2025.115464

Guan Yongxin , Wen Lei , Chen Yao , Wang Hong , Huizhan Li

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Abstract

In this work, By analyzing parameters such as adsorption energy, charge density, density of states, sensing response and recovery time, the adsorption performance and gas-sensing mechanism of each adsorption system were investigated. The results show that: the Rh₃-GaSe monolayer exhibited strong chemisorption behavior toward H₂S, SO₂ and SOF₂ gases because of the higher adsorption energies of −1.84, −2.85 and − 1.45 eV, respectively. Furthermore, significant changes occur in the electronic and optical characteristics of the Rh₃-GaSe monolayer following the adsorption of these gases, resulting in remarkable sensitivity of the Rh₃-GaSe monolayer in relation to electrical conductivity and optical absorption. Meanwhile, all of these gas adsorption systems exhibited extremely long recovery times. The aforementioned theoretical findings suggest that the Rh₃-GaSe monolayer has the potential to be an effective gas scavenger for the storage or removal of the SF₆ decomposition components.

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Rh3掺杂GaSe单层对SF6分解产物的传感机制：第一性原理研究

通过分析吸附能、电荷密度、态密度、传感响应和恢复时间等参数，研究了各吸附体系的吸附性能和气敏机理。结果表明：Rh3-GaSe单层膜对H2S、SO2和SOF2气体具有较强的化学吸附行为，吸附能分别为−1.84、−2.85和−1.45 eV；此外，吸附这些气体后，Rh3-GaSe单层膜的电子和光学特性发生了显著变化，导致Rh3-GaSe单层膜在电导率和光学吸收方面具有显著的敏感性。同时，所有这些气体吸附体系都表现出极长的回收时间。上述理论发现表明，Rh3-GaSe单层具有成为有效气体清除剂的潜力，可用于储存或去除SF6分解组分。

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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.