vG和Cu/vG体系对H<sub>2</sub>O吸附的第一性原理研究

doi:10.11896/cldb.23120052

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Abstract Regarding the adsorption of H₂O by vacancy defect graphene (vG) and Cu doped vacancy defect graphene (Cu/vG), a first principles calculation method based on density functional theory was used to analyze the electrostatic potential (ESP) of vG and Cu/vG systems. The results showed that vG tends to adsorb the H atom side of H₂O, while Cu/vG adsorbs H₂O in two configurations. We conducted density of states analysis on vG and Cu/vG systems, and the results showed that the chemical activity of vG was higher than that of Cu/vG, mainly due to the significant contribution of the 2p_x and 2p_y orbitals of the C atom with hollow vacancies in vG to the orbitals near the Fermi level. The calculation shows that the adsorption energy of vG for H₂O is between the two configurations of Cu/vG for H₂O adsorption. The analysis of orbital density of states for the adsorption of H₂O by vG and Cu/vG systems shows that for Cu/vG adsorption configurations with higher adsorption energy, the overlap of Cu 3d and O 2p orbitals is the reason for the stronger adsorption of the system.

Key words： vacancy defect graphene doped graphene density of state electrostatic potential Fermi energy level

Published: 25 March 2025 Online: 2025-03-24

CLC number:

O793

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	Articles by authors
	LI Men
	LI Tianpeng
	GUO Aiqiang
	LIU Jianguo
	GAO Xinbao

Cite this article:

LI Men,LI Tianpeng,GUO Aiqiang, et al. First-principles Study of H₂O Adsorption by vG and Cu/vG Systems[J]. Materials Reports, 2025, 39(6): 23120052-5.

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https://www.mater-rep.com/EN/10.11896/cldb.23120052 OR https://www.mater-rep.com/EN/Y2025/V39/I6/23120052

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