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

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


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 (T­Si and T­C, of which the most stable adsorption site is T­Si). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide.


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How to Cite

T. T. T. Hanh, Adsorption capacity of a hydrogen atom on the 2D silicon carbide surface, Comm. Phys. 33 (2023) 321. DOI: