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Wang, Jing; Chen, Yuhong; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong
Molecules (Basel, Switzerland), 06/2019, Letnik: 24, Številka: 13Journal Article
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.
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