Adsorption of toxic gases by transition metal doped Ti 2 CO 2 MXene: a DFT study

Physical Chemistry Chemical Physics 2026

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Authors: Wenjin Miao, Jinyi Li, Ruiying Zhang, Lin Yu, Lingyu Meng, Jingyi Zhang, Yiyao Ma, Lingxia Jin, Lingxia Jin
DOI: 10.1039/d6cp00094k
Cited by: 1
References: 56

Abstract

surface. When vacancy defects and TM doping are introduced, physisorption transforms into chemisorption. The density of states analysis reveals that the hybridization between the dopant's 3d orbitals and gas molecules enhances adsorption stability. Vacancies and TM doping enhance the material's responsiveness to toxic gases, and the TM doped system can also selectively detect toxic gases. These research results not only provide a reference for the design and optimization of MXene-based gas sensors, but also have a certain impact on the theoretical model of gas adsorption.

Fields of Study & Subjects

MXene and MAX Phase Materials Graphene research and applications 2D Materials and Applications

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
21
Pages
13030–13041
Publication date
1 January 2026
Language
EN