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

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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Bibliographic Details
Main Authors: Yuhong Chen, Jing Wang, Lihua Yuan, Meiling Zhang, Cairong Zhang
Format: Article
Language:English
Published: MDPI AG 2017-08-01
Series:Materials
Subjects:
first principles
Sc modification
porous graphene
hydrogen storage
Online Access:https://www.mdpi.com/1996-1944/10/8/894

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https://www.mdpi.com/1996-1944/10/8/894

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