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Materials 2017, 10(8), 894; https://doi.org/10.3390/ma10080894

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

1
State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China
2
School of Science, Lanzhou University of Technology, Lanzhou 730050, China
*
Author to whom correspondence should be addressed.
Received: 8 July 2017 / Revised: 30 July 2017 / Accepted: 31 July 2017 / Published: 2 August 2017
(This article belongs to the Section Energy Materials)
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Abstract

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 adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms. View Full-Text
Keywords: first principles; Sc modification; porous graphene; hydrogen storage first principles; Sc modification; porous graphene; hydrogen storage
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Chen, Y.; Wang, J.; Yuan, L.; Zhang, M.; Zhang, C. Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations. Materials 2017, 10, 894.

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