Zr3C2O2 MXene as promising candidate for NH3 sensor with high sensitivity and selectivity at room temperature

MXene materials have attracted extensive attention due to their graphene-like structures and promising future applications in many fields. The gas adsorption behavior of NH3, NO, H2S, N2, H2, O2 and CO on Zr3C2O2 are investigated by using first principles simulations. The calculated adsorption energies and charge transfers indicate that Zr3C2O2 could be a promising candidate as room-temperature NH3 gas sensing material due to its high selectivity, superb sensitivity and short recovery time. The factors influencing the gas sensing behavior of MXenes are analyzed. The results show that the gas sensing performance of MXenes can be modulated by altering the interaction between the gas molecules and the substrate through the surface functional group, transition metal, and the biaxial strains. This study could guide the feasibility of using monolayer Zr3C2O2 as NH3 gas sensor in further experimental applications and provide an effective way to tailor MXene series in compliance with various applications.