二维碳化硅表面氢原子的吸附能力

Communications in Physics Pub Date : 2023-09-05 DOI:10.15625/0868-3166/18091

T. T. Hanh

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引用次数: 0

摘要

采用分子动力学和从头算方法研究了二维(2D)碳化硅(SiC)对氢的吸附。通过收敛密度泛函理论(DFT)计算，发现二维SiC上氢原子的稳定吸附位点位于顶部(T-Si和T-C)，其中最稳定的吸附位点是T-Si。一个氢原子在二维碳化硅上的吸附导致了碳化硅的局部结构变化。

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

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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Communications in Physics

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