Gas-sensitive detection of gas pollutants (CO, CO2, N2O) by single-layer Ti-C2N-V : a DFT study

Abstract

Abstract Recently, the use of efficient gas sensors to detect air pollutants has become one of the key steps for the timely identification of environmental problems. It is very meaningful to develop a gas-sensor that more accurately and efficiently detects certain air pollutants in the environment that are harmful to the human body. In this work, we report on the properties of a novel high-performance gas sensor (Ti-C2N− V) for detection of gas pollutants (CO, CO2, N2O) by using first-principle calculation methods of density functional theory (DFT). The binding energy, recovery time (τ), density of state (DOS), differential charge density, conductivity (σ) and gas sensitivity (S) were investigated. These results provide important insights on the sensitivity of Ti-C2N− V to these three gases is CO2 > CO > N2O. Interestingly, we demonstrate that their sensitivity exhibits values up to 1.61×108, 1.99×1012, and 8.75×1012 at room temperature. These results suggest that the Ti-C2N− V gas-sensor can effectively monitor these three harmful gases, providing a theoretical basis for the practical application of single-layer Ti-C2N− V as a high-efficiency gas sensor for CO, CO2 and N2O.