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Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable...

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Vydáno v:Materials (Basel)
Hlavní autoři: Chen, Yuhong, Wang, Jing, Yuan, Lihua, Zhang, Meiling, Zhang, Cairong
Médium: Artigo
Jazyk:Inglês
Vydáno: MDPI 2017
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5578260/
https://ncbi.nlm.nih.gov/pubmed/28767084
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma10080894
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