Inorganic toxic gases (ITGs) and volatile organic compounds (VOCs) are two kinds of typical hazardous gaseous pollutants harming human health. The removal of them is still an enormous challenge. Based on density functional theory (DFT) calculations in this work, Al-doped Ti₂CO₂ (ATCO), a single-atom-decorated MXene, is expected to be a more effective adsorbent for these gases than pristine Ti₂CO₂ (TCO) due to the outstanding adsorption capacity and superb electrical properties. We then shed light on the mechanism of enhanced adsorption by ATCO. The results of Mulliken charge analysis, partial density of states (PDOS) and deformation charge density (DCD) confirm the change of charge distribution on ATCO surface after the decoration of Al atom. Obviously, Al atom can act as a bridge to promote the formation of chemical bonds between the adsorbed gases and ATCO substrate. This work not only provides a promising material for the adsorption of gaseous pollutants, but also explores a new avenue for designing and fabricating MXene-based non-noble metal materials in the area of gas adsorbents.

无机有毒气体（ITGs）和挥发性有机化合物（VOCs）是危害人类健康的两种典型的有害气态污染物。去除它们仍然是一个巨大的挑战。根据本工作中的密度泛函理论 (DFT) 计算，Al 掺杂的 Ti ₂ CO ₂ (ATCO)，一种单原子装饰的 MXene，有望成为比原始 Ti ₂ CO ₂更有效的这些气体吸附剂(TCO) 由于出色的吸附能力和卓越的电性能。然后我们阐明了 ATCO 增强吸附的机制。Mulliken电荷分析、部分态密度（PDOS）和变形电荷密度（DCD）的结果证实了Al原子修饰后ATCO表面电荷分布的变化。显然，Al原子可以作为桥梁促进吸附气体与ATCO基体之间形成化学键。这项工作不仅为气体污染物的吸附提供了一种有前景的材料，而且为气体吸附剂领域设计和制造基于MXene的非贵金属材料探索了一条新途径。