The effect of Fe, Co and Ni doped Ti 2 CO 2 on sensitivity to toxic gases: A DFT study

Key Points

• This research aims to explore how doping Ti2CO2 with Fe, Co, and Ni affects its sensitivity to toxic gases.
• Conducted density functional theory (DFT) calculations on doped Ti2CO2 MXenes.
• Analyzed the effects of doping elements on the adsorption properties.
• Examined sensitivity variations to different toxic gases.
• Doping with Fe, Co, and Ni significantly increases the sensitivity of Ti2CO2 to various toxic gases.
• Different dopants exhibit varied effectiveness in enhancing gas adsorption.
• The study identifies optimal doping strategies for improved sensor performance.

Abstract