Journal of Synthetic Crystals, Volume. 54, Issue 1, 107(2025)
First-Principles Study on the Adsorption of SO2 and CO on ReS2 Surface
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.
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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
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Received: Jul. 22, 2024
Accepted: Feb. 18, 2025
Published Online: Feb. 18, 2025
The Author Email: Jiayin WU (wujiayin@m.scnu.edu.cn)