Akademik Veri Yönetim Sistemi
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, cilt.43, sa.49, ss.22365-22376, 2018 (SCI-Expanded)
Lithium atoms were dispersed in CHAbazite-type zeolite to investigate the effects of differing amount of dispersed atoms on hydrogen storage. Each structures were relaxed after lithium modification using Density Functional Theory calculations. The changes in the surface area and energetic properties, such as electrostatic potentials and charge transfers, were investigated for the final structures. Then, the partial charges which were calculated according to the Hirshfeld method, were assigned to the structures. Finally, charged structures were used for hydrogen adsorption calculations. It was found that increased amount of lithium atoms does not affect the hydrogen storage capacity continuously. So, after a certain number of dispersed atoms is reached, hydrogen storage capacity begins to decrease. The limit values were 12 and 3 for the low and high pressure ranges when the adsorbed amounts of hydrogen were 0.157 and 1.545% by weight for the same structures at 298 K, respectively. 12 and 3 lithium atoms dispersion enhance the storage capacity 6 and 3 times as much as pure silica based CHAbazite type zeolite. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.