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...
Main Authors: | Qianyu Guo, Baikang Zhu, Zhouhao Zhu, Mengshan Chen, Jian Guo |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-03-01
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Series: | Catalysts |
Subjects: | |
Online Access: | https://www.mdpi.com/2073-4344/12/4/387 |
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