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Selenium Vacancy–Enhanced Gas Adsorption of Monolayer Hafnium Diselenide (HfSe 2 ) from a Theoretical Perspective
Author(s) -
Yang Guofeng,
Yan Pengfei,
Zhu Chun,
Gu Yan,
Lu Naiyan,
Xue Junjun,
Zhang Xiumei,
Sun Rui,
Fang Xiudong
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900052
Subject(s) - monolayer , adsorption , vacancy defect , density functional theory , molecule , chemistry , materials science , computational chemistry , crystallography , nanotechnology , organic chemistry
The gas adsorption properties of monolayer selenium vacancy–defective (V Se ) hafnium diselenide (HfSe 2 ) compared with that of pure monolayer HfSe 2 for CO, NO, NO 2 , SO 2 , CO 2 , H 2 O, H 2 S, and NH 3 molecules are theoretically investigated using density functional theory (DFT) based on first‐principle calculations. The equilibrium distance, adsorption energy, charge transfer, and electron localization function of pure and Se vacancy–defective HfSe 2 (V Se ‐HfSe 2 ) monolayers with absorbed gases are systematically calculated. It is demonstrated that monolayer V Se ‐HfSe 2 exhibits enhanced adsorption energy and charge transfer than that of pure HfSe 2 , and the band structures reveal that the adsorption of CO, NO, NO 2 , and SO 2 molecules can significantly modify the electronic structure of V Se ‐HfSe 2 monolayer. In addition, the atom projected density of states suggests the existence of orbital hybridization between the gas molecules, and V Se ‐HfSe 2 is the primary cause of high charge transfer. The results demonstrate that selenium vacancy will effectively enhance the gas adsorption ability for HfSe 2 monolayer, especially for CO, NO, NO 2 , and SO 2 molecules.