Being atomically-thin semiconducting materials, two-dimensional (2D) transition-metal dichalcogenides (TMDs) are ideal candidates for high-temperature gas sensing applications such in aviation industry and automobiles. As an example, molybdenum disulfide (MoS2) is one of the most highly studied TMD material demonstrating practical usage in such applications. The key rational behind this project is to study the usage of newly discovered 2D TMDs and other materials for such applications using state-of-the-art computational tools. We plan to use QuantumATK software package (in conjunction with density-functional theory calculations) to investigate gas sensing application of 2D materials. The work will be accomplished by using materials from multiple crystal types and symmetry classifications.