Next Article in Journal
Synthesis of Bi2S3/BiVO4 Heterojunction with a One-Step Hydrothermal Method Based on pH Control and the Evaluation of Visible-Light Photocatalytic Performance
Previous Article in Journal
Mechanical Contact Characteristics of PC3 Human Prostate Cancer Cells on Complex-Shaped Silicon Micropillars
Open AccessArticle

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.
Materials 2017, 10(8), 894; https://doi.org/10.3390/ma10080894
Received: 8 July 2017 / Revised: 30 July 2017 / Accepted: 31 July 2017 / Published: 2 August 2017
(This article belongs to the Section Energy Materials)
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
Show Figures

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop