SO2和CO在ReS2表面吸附的第一性原理研究

doi:10.16553/j.cnki.issn1000-985x.20241030.001

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理计算,对ReS₂材料吸附SO₂与CO这两种有毒气体的特性进行了研究。研究发现:相较于CO,SO₂与ReS₂之间的相互作用较大,表现为较紧凑的吸附几何构型和较大的吸附能。通过差分电荷密度的计算,进一步解释了ReS₂表面向SO₂分子的电子转移过程,这一过程增强了吸附界面的电子密度重排,为ReS₂对SO₂的高灵敏度检测提供了微观层面的解释。此外,ReS₂在室温条件下对SO₂和CO的吸附展现出快速解吸能力,适合作为室温下检测SO₂和CO的传感材料。因此,ReS₂具备成为气体传感器和吸附材料的潜力,为新型、高性能气体污染检测技术的设计提供了方便。

关键词: ReS₂, 有毒气体, 吸附, 气体检测, 第一性原理, 传感器

Abstract: Using first-principles calculations based on density functional theory, we investigated the adsorption characteristics of SO₂ and CO molecules on ReS₂ material. Our study reveals the following key findings: compared to CO, SO₂ exhibits stronger interactions with ReS₂, resulting in a more compact adsorption geometry and higher adsorption energy. Differential charge density calculations further elucidate the electron transfer process from the ReS₂ surface to SO₂ molecules. This enhanced electronic density rearrangement at the adsorption interface provides a microscopic explanation for the high sensitivity of SO₂ detection. ReS₂ exhibits rapid desorption capabilities for SO₂ and CO at room temperature, making it a suitable sensing material for ambient SO₂ and CO detection. In summary, ReS₂ possesses the potential for use as a gas sensor and adsorbent material, facilitating the design of novel, high-performance technologies for gas pollution detection.

Key words: ReS₂, toxic gas, adsorption, gas detection, first-principle, sensor

中图分类号:

O472

莫秋燕, 张颂, 荆涛, 吴家隐. SO₂和CO在ReS₂表面吸附的第一性原理研究[J]. 人工晶体学报, 2025, 54(1): 107-114.

MO Qiuyan, ZHANG Song, JING Tao, WU Jiayin. First-Principles Study on the Adsorption of SO₂ and CO on ReS₂ Surface[J]. Journal of Synthetic Crystals, 2025, 54(1): 107-114.

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SO₂和CO在ReS₂表面吸附的第一性原理研究

First-Principles Study on the Adsorption of SO₂ and CO on ReS₂ Surface

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