MXene has emerged as a prominent two-dimensional material with vast potential for diverse applications, garnering significant attention within the scientific community. This attention is due to its unique surface structure and its capacity for surface modification through functionalization, as well as its exceptional conductivity and elasticity. Extensive theoretical and experimental studies have been conducted to explore the gas sensing capabilities of various MXenes, and this review aims to present the latest advancements in this field through the lens of density functional theory. The review begins by providing a detailed explanation of the theoretical calculations involved, including the various available computational software options and the parameters considered, taking into account both cost and time complexity. The sensing properties of MXene derivatives are then comprehensively reviewed, categorized by their types (M₂X, M₃X₂, M₄X₃), and are discussed in terms of material properties, sensitivity, selectivity, and response time, amongst others. Furthermore, the prospects for these sensors are examined, focusing on their potential applications. Lastly, the review highlights future opportunities for theoretical research and the application of MXene materials in the development of cutting-edge devices. By presenting an overview of theoretical research and recent advancements, this review aims to provide valuable insights into this burgeoning field and pave the way for new avenues in gas detection research.

MXene 已成为一种突出的二维材料，具有广泛的应用潜力，引起了科学界的广泛关注。这种关注是由于其独特的表面结构和通过功能化进行表面改性的能力，以及其卓越的导电性和弹性。为了探索各种 MXene 的气体传感能力，人们进行了大量的理论和实验研究，本文旨在通过密度泛函理论的视角展示该领域的最新进展。审查首先详细解释所涉及的理论计算，包括各种可用的计算软件选项和考虑的参数，同时考虑成本和时间复杂性。₂ X、M ₃ X ₂、M ₄ X ₃），并根据材料特性、灵敏度、选择性和响应时间等进行讨论。此外，还研究了这些传感器的前景，重点关注它们的潜在应用。最后，该综述强调了 MXene 材料在尖端器件开发中的理论研究和应用的未来机会。通过概述理论研究和最新进展，本综述旨在为这一新兴领域提供有价值的见解，并为气体检测研究的新途径铺平道路。