Recent developments in graphene‐based toxic gas sensors: A theoretical overview

Detecting and monitoring air‐polluting gases such as carbon monoxide (CO), nitrogen oxides (NOx), and sulfur oxides (SOx) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high‐performance gas sensors for toxic gas detection. In this sense, graphene‐based materials are promising for use as toxic gas sensors. In addition to experimental investigations, first‐principle methods have enabled graphene‐based sensor design to progress by leaps and bounds. This review presents a detailed analysis of graphene-based toxic gas sensors by using first‐principle methods. The modifications made to graphene, such as decorated, defective, and doped to improve the detection of NOx, SOx, and CO toxic gases are revised and analyzed. In general, graphene decorated with transition metals, defective graphene, and doped graphene have a higher sensibility toward the toxic gases than pristine graphene. This review shows the relevance of using first‐principle studies for the design of novel and efficient toxic gas sensors. The theoretical results obtained to date can greatly help experimental groups to design novel and efficient graphene‐based toxic gas sensors.