Adsorption capacity of a hydrogen atom on the 2D silicon carbide surface

Tran Thi Thu Hanh

doi:10.15625/0868-3166/18091

Author affiliations

Authors

Tran Thi Thu Hanh Ho Chi Minh city University of Technology https://orcid.org/0000-0002-0841-7682

DOI:

https://doi.org/10.15625/0868-3166/18091

Keywords:

Density functional theory calculation, two-dimensional, silicon carbide, hydrogen adsorption

Abstract

Hydrogen adsorption on two-dimensional (2D) silicon carbide (SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable adsorption sites of a hydrogen atom on the 2D SiC were found at the top sites (T_Si and T_C, of which the most stable adsorption site is T_Si). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide.

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