Journal of Synthetic Crystals, Volume. 54, Issue 1, 107(2025)

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

MO Qiuyan1... ZHANG Song2, JING Tao2 and WU Jiayin3,* |Show fewer author(s)
Author Affiliations
  • 1Big Data Engineering College, Kaili University, Kaili 556011, China
  • 2School of Science, Kaili University, Kaili 556011, China
  • 3Department of Engineering Technology, Guangdong Polytechnic Institute, Guangdong Open University, Guangzhou 510091, China
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    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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    Paper Information

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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)

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

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