DFT深入研究Aun-MoSe2单层膜的结构、稳定性和气敏性能

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-28 DOI:10.1016/j.comptc.2025.115266

Ma Yuxuan , Zhou Yin , Chen Ziyang , Zhang Xiangzhao , Xu Ziwei , Adel El-marghany , Rajesh Kumar Manavalan , Shahid Hussain

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引用次数: 0

摘要

通过DFT计算研究了典型气体在MoSe2单层上的吸附特性。首先，我们研究了不同Au原子序数的Au簇的稳定性和构型。然后，计算了最稳定的Au12-MoSe2体系的能带结构和态密度，讨论了吸附能和相关电子属性，以评估Au12-MoSe2结构的气敏能力。值得注意的是，在偶数Au原子数下，Au团簇表现出更高的稳定性。MoSe2可以将电子转移到附近的Au原子上。Aun簇能显著提高MoSe2对NO2气体分子的吸附能。气体分子和Aun簇之间的大量电荷转移和轨道杂化是导致这种增强的原因，突出了增强的吸附能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

DFT insight into the structure, stability, and gas sensing performance of Aun–MoSe2 monolayer

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DFT insight into the structure, stability, and gas sensing performance of Aun–MoSe2 monolayer

DFT calculations were conducted to study the adsorption properties of typical gases on the MoSe₂ monolayer. First, we investigated the degree of stability and configuration of Au_n clusters with different Au atom numbers. Afterward, the band structure and density of states of the most stable Au₁₂–MoSe₂ system were calculated, followed by a discussion on adsorption energy and related electronic attributes to assess the gas sensing capabilities of Au₁₂–MoSe₂ structures. It is noteworthy that the Au_n clusters exhibited enhanced stability at even Au atom counts. And the MoSe₂ can transfer electrons to the nearby Au atoms. The Au_n cluster could significantly boost the adsorption energy of MoSe₂ towards NO₂ gas molecules. The considerable charge transfer and orbital hybridization between the gas molecules and the Au_n cluster that is responsible for this boost highlight the enhanced adsorption capability.

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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.