Volatile organic compounds (VOCs) have caused severe problems in the atmospheric environment and human health, necessitating the development of effective adsorbents for their removal at room temperature. In this study, we explored the feasibility of pristine and alkaline-earth metal (Ca, Mg) and Al decorated MoBOH as an effective adsorbent for four typical VOCs (CH₂O, C₆H₆, C₃H₆O, and C₂HCl₃) based on density functional theory. The results show that MoBOH exhibits desirable structural stability enduring repeat lattice expansion/contraction upon the storage/release of gas molecules. Nevertheless, MoBOH exhibits weak adsorption towards VOCs, where the hosted VOC molecules would be desorbed as the temperature increases to room temperature. Ca, Mg, and Al were used to decorate the MoBOH to improve its adsorption performance. MoBOH exhibited an unexpected high affinity towards Ca in comparison to Mg and Al. Thermodynamic analysis shows that Ca-decorated MoBOH effectively adsorbed the VOCs at room temperature and normal pressure with a moderate desorption temperature (from 405 K to 487 K). The mechanisms were elucidated by analyzing the partial density of states, charge transfer, and electron density difference. The results show that the Ca-decorated MoBOH monolayer is a potential adsorbent for VOC removal under ambient conditions.

挥发性有机化合物 (VOC) 已对大气环境和人类健康造成严重问题，因此需要开发有效的吸附剂以在室温下去除它们。在本研究中，我们探讨了原始和碱土金属（Ca、Mg）和 Al 装饰的 MoBOH 作为四种典型 VOC（CH ₂ O、C ₆ H ₆、C ₃ H ₆ O 和 C ₂盐酸₃) 基于密度泛函理论。结果表明，MoBOH 表现出理想的结构稳定性，能够在气体分子的储存/释放时承受重复的晶格膨胀/收缩。然而，MoBOH 对 VOC 表现出弱吸附，当温度升高到室温时，其中的宿主 VOC 分子将被解吸。Ca、Mg和Al被用来装饰MoBOH以提高其吸附性能。与 Mg 和 Al 相比，MoBOH 对 Ca 表现出出乎意料的高亲和力。热力学分析表明，Ca 修饰的 MoBOH 在室温和常压下有效吸附 VOC，解吸温度适中（405 K 至 487 K）。通过分析部分态密度、电荷转移和电子密度差异阐明了机理。