Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde

Density Functional Theory Study on the Influence of Cation and Anion Elements Doping on the Surface of Ti<sub>3</sub>C<sub>2</sub> on the Adsorption Performance of Formaldehyde

Based on the generalized gradient approximation of density functional theory, the geometric structure and electronic properties of the intrinsic Ti<sub>3</sub>C<sub>2</sub> and Cu-, Pt-, Co-, Si-, F-, Cl- or Br-doped Ti<sub>3</sub>C<sub>2</sub> are opt...

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Bibliographic Details
Main Authors: Qianyu Guo, Baikang Zhu, Zhouhao Zhu, Mengshan Chen, Jian Guo
Format: Article
Language:English
Published: MDPI AG 2022-03-01
Series:Catalysts
Subjects:
Ti<sub>3</sub>C<sub>2</sub>
adsorption
formaldehyde
density functional theory
Online Access:https://www.mdpi.com/2073-4344/12/4/387

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