Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candidates for gas sensing and capturing due to the large surface–volume ratio and reactive surface. Starting from graphene, which was firstly proposed for 2D gas sensing, the family currently has been extended to transition metal dichalcogenides, phosphorene, silicene, germanene, MXene, and so on. In this review, we give a comprehensive overview of recent progress in computational investigations of 2D gas sensing/capture materials. We then offer perspectives on possible directions for further fundamental exploration of gas sensor and caption based on 2D materials, which are expected to offer tremendous new opportunities for future research and development.

中文翻译：

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基于二维分层材料的气体传感和捕获：理论视角的概述

有毒气体的检测和捕获是两个重要的主题，与人类健康和环境高度相关。最近，基于第一性原理计算的理论模拟表明，二维（2D）材料由于具有较大的表面体积比和反应性表面，因此是气体传感和捕获的理想候选材料。从最早提出用于2D气体传感的石墨烯开始，该族目前已扩展到过渡金属二卤化物，磷烯，硅烯，锗烯，MXene等。在这篇综述中，我们对2D气体传感/捕获材料的计算研究的最新进展进行了全面的概述。然后，我们就基于2D材料的气体传感器和标题的进一步基础探索提供了可能的方向的观点，