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- Title
Identifying of Pure and Defected Ti<sub>2</sub>C Materials Using Gas Probe Molecules: First Principles Calculations.
- Authors
Zhang, Fengxiang; Song, Ziyue; Hu, Wei; Zhang, Yujin
- Abstract
Employing first principles calculations, we systematically investigated the geometrical and electronic structures of pure, titanium defected (DTi) and carbon defected (DC) Ti2C materials. We found the defected Ti2C exhibits stronger metallic property than pure Ti2C due to the enhanced density of Ti‐d orbital state near the Fermi level. We then studied the adsorption as well as the infrared spectrum (IR) response of the four kinds of gas molecules (CH4, NH3, CO and NO) on pure, DTi and DC Ti2C surfaces. Simulations show that CO and NO molecules are chemically adsorbed on all Ti2C surface with similar adsorption sites. However, CH4 and NH3 molecules would be dissociated on Ti2C surface. Negative values of crystal orbital Hamilton population as well as the PDOS calculations show that the red shift in IR spectra of CO and NO molecules originates from the decreasing bonding strength of probe molecules. The present work provides rich insight for the adsorption and identification for different Ti2C materials.
- Subjects
FERMI level; MOLECULES; REDSHIFT; ELECTRONIC structure; INFRARED spectra
- Publication
Chemistry - An Asian Journal, 2022, Vol 17, Issue 15, p1
- ISSN
1861-4728
- Publication type
Article
- DOI
10.1002/asia.202200416