• Journal of Synthetic Crystals
  • Vol. 54, Issue 1, 107 (2025)
MO Qiuyan1, ZHANG Song2, JING Tao2, and WU Jiayin3,*
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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    DOI: 10.16553/j.cnki.issn1000-985x.20241030.001 Cite this Article
    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 Copy Citation Text show less

    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.
    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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