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January 1, 2026Physical Chemistry Chemical Physics

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

Wenjin Miao Jinyi Li Ruiying Zhang Lin Yu Lingyu Meng Jingyi Zhang Yiyao Ma Lingxia Jin Xiaohui Ji

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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.

Implication

DFT study investigates sensitivity to toxic gases in doped Ti2CO2 MXenes, suggesting enhanced sensor capabilities.

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Cite This Study

Miao et al. (2026) studied this question.

synapsesocial.com/papers/69eb09ff553a5433e34b4486 https://doi.org/10.1039/d6cp00094k

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