Scandium decorated C24 fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations

被引:60
|
作者
Mahamiya, Vikram [1 ]
Shukla, Alok [1 ]
Chakraborty, Brahmananda [2 ,3 ]
机构
[1] Indian Inst Technol, Mumbai 400076, Maharashtra, India
[2] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Bombay, Maharashtra, India
[3] Homi Bhabha Natl Inst, Mumbai 400094, Maharashtra, India
关键词
Hydrogen storage; Density functional theory; C24; fullerene; Molecular dynamics; Bader charge analysis; TOTAL-ENERGY CALCULATIONS; WALLED CARBON NANOTUBES; AUTOMOTIVE APPLICATIONS; MOLECULAR-DYNAMICS; DOPED GRAPHENE; H-2; PRODUCTION; METALS; ADSORPTION; DESORPTION; EFFICIENT;
D O I
10.1016/j.apsusc.2021.151389
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using first principles density functional theory simulations, we have observed that the scandium decorated C-24 fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H-2 and average desorption temperature of 451 K. The gravimetric wt% of hydrogen for the scandium decorated C-24 fullerene system is 13.02%, which is sufficiently higher than the Department of Energy, United States demand. Electronic structure, orbital interactions, and charge transfer mechanisms are explained using the density of states, spatial charge density difference plots, and Bader charge analysis. A total amount of 1.44e charge transfer from the 3d and 4s orbitals of scandium to the 2p carbon orbitals of C-24 fullerene. Hydrogen molecules are attached to scandium decorated C-24 fullerene by Kubas type of interactions. Diffusion energy barrier calculations predict that the existence of a sufficient energy barrier will prevent metal-metal clustering. Ab-initio molecular dynamics (A.I.M.D.) simulations confirm the solidity of structure at the highest desorption temperature. Therefore, we believe that the scandium decorated C-24 fullerene system is a thermodynamically stable, promising reversible high-capacity hydrogen storage device.
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页数:12
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