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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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Detalles Bibliográficos
Autores principales:	Gao, Peng, Chen, Xihao, Li, Jiwen, Wang, Yue, Liao, Ya, Liao, Shichang, Zhu, Guangyu, Tan, Yuebin, Zhai, Fuqiang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370157/ https://www.ncbi.nlm.nih.gov/pubmed/35957009 http://dx.doi.org/10.3390/nano12152580

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