When ClO2 is exposed to heat, light, organic matter, or other environments that promote oxidation, it can rapidly decompose and can even cause an explosion; therefore, its physical and chemical decomposition has a wide range of implications. Herein, density functional theory is used to examine the adsorption of ClO2, HCl, HClO, and Cl2 on single‐vacancy‐, double‐vacancy‐, and Stone–Wales‐defected graphene and metal (Fe or Au)‐doped graphene to verify their effects on the adsorption of the target gases. Specifically, the adsorption energy, charge transfer, density of states, and charge density differences in the adsorption systems are investigated. The results indicate that the target gases are strongly adsorbed on metal‐doped graphene, particularly when doped with Fe. In contrast, the interactions between defective graphene and the adsorbed gases are weaker. However, single‐vacancy‐defected graphene also has better performance for the adsorption of target gases. This study provides a theoretical basis for the development of sensitive gas sensors for ClO2 and its decomposition products and is expected to guide further research on modified graphene‐based gas sensors.

中文翻译：

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基于密度泛函理论的 ClO2 及其分解产物在缺陷和金属掺杂石墨烯上的吸附研究

当二氧化氯2暴露于热、光、有机物或其他促进氧化的环境中，能迅速分解，甚至引起爆炸；因此，其物理和化学分解具有广泛的影响。本文采用密度泛函理论来研究 ClO 的吸附2、HCl、HClO 和 Cl2在单空位、双空位和 Stone-Wales 缺陷石墨烯和金属（Fe 或 Au）掺杂石墨烯上进行了研究，以验证它们对目标气体吸附的影响。具体来说，研究了吸附系统中的吸附能、电荷转移、态密度和电荷密度差。结果表明，目标气体被金属掺杂石墨烯强烈吸附，特别是当掺杂 Fe 时。相反，有缺陷的石墨烯与吸附气体之间的相互作用较弱。然而，单空位缺陷石墨烯对于目标气体的吸附也具有更好的性能。该研究为ClO敏感气体传感器的开发提供了理论基础2及其分解产物，有望指导改性石墨烯气体传感器的进一步研究。