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Computational Evaluation of Al-Decorated g-CN Nanostructures as High-Performance Hydrogen-Storage Media

Density functional theory (DFT) calculations were employed to solve the electronic structure of aluminum (Al)-doped g-CN and further to evaluate its performance in hydrogen storage. Within our configurations, each 2 × 2 supercell of this two-dimensional material can accommodate four Al atoms, and th...

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Principais autores: Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2022-07-01
coleção:Nanomaterials
Assuntos:
DFT
ab initio
molecular dynamics
Acesso em linha:https://www.mdpi.com/2079-4991/12/15/2580
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