Theoretical insights into gas sensing properties of MXene

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, among 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.