Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage.

Author(s) Wang, J.; Chen, Y.; Yuan, L.; Zhang, M.; Zhang, C.
Journal Molecules
Date Published 2019 Jun 27

The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was -4.004 eV. Meanwhile, five H molecules could be adsorbed around a Sc atom with the average adsorption energy of -0.515 eV/H. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H adsorption, the Coulomb attraction between H molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of -0.225 eV/H. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H molecule.

DOI 10.3390/molecules24132382
ISSN 1420-3049
Citation Molecules. 2019;24(13).

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