The effect of coexistence of vacancy defect and strain on the electronic structure, adsorption
properties and surface charge distribution of Hf 2 CO 2 monolayer adsorbed by NH 3 …

The adsorption of NH 3 molecule on Hf 2 CO 2 monolayer is investigated by first-principles
calculation. The possible adsorption sites are all considered. The results show that TH-PH …

The sulfur dioxide (SO 2) is one of the common polluting gases that can cause harm to
human body. The adsorption of SO 2 molecule on Hf 2 CO 2 monolayer is investigated …

Functionalized MXenes possess versatile potential applications in the field of
electrochemical energy storage, hydrogen storage, and sensor materials. Ti 2 CO 2 …

Abstract Two-dimensional Sc 2 CO 2 MXene materials have been considered highly
potential for gas capture and gas sensor applications. In this study, the adsorption behaviors …

In this work, we systematically investigated the gas adsorption properties of N 2, H 2, O 2,
NO, NO 2, CO, CO 2, and SO 2 on the MXene Sc 2 CF 2 monolayer using first-principles …

This work presents a more realistic study on the potential of titanium carbide MXene (Ti3C2T
x) for gas sensing, by employing first principle calculations. The effects of different ratios of …

Gas adsorption capability of some polar and nonpolar analytes on the surface of the two-
dimensional, 2D, V 2 CT x MXene is investigated using first-principles density functional …

Ti3C2O2 MXene has been found to have good NH3 sensing ability and researchers are
trying to modify its derivatives to improve its sensitivity. However, the effect of Ti3C2O2 …

The adsorption sensitivity of perfect, vacancy-defected and transition-metal (TM) doped
Hf2CO2 towards H2S molecule was investigated using density functional theory (DFT). The …