期刊
ACS APPLIED ENERGY MATERIALS
卷 1, 期 3, 页码 1328-1336出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsaem.8b00034
关键词
metal-inorganic framework; Dewar coordination; hydrogen adsorption-desorption; Kubas-Niu-Rao-Jena interaction; molecular dynamics; desorption temperature
资金
- Council of Scientific and Industrial Research (CSIR), New Delhi (CSIR) [01(2782)14/EMR-II]
- SERB, India
Hydrogen is a versatile, clean, and efficient energy carrier considered as an ideal substitute for a future energy source in the automobile industry. A metal-inorganic framework with borazocine (BN) linker resulting in a metal BN framework (MBF) has been studied for hydrogen storage. Borazocine (B4N4H8) is decorated with metals, M (Sc, Li), and studied the stability and hydrogen storage capacity. Density functional theory with generalized gradient approximation and Perdew-Burke-Ernzerhof functional with double numeric polarized basis set augmented with p-function are used to explore the structural stability, and hydrogen sorption kinetics of metal decorated MBF. It is observed that each Sc and Li physisorbed 4 and 3 H-2 molecules, respectively. The BN ring binds with metals (Sc and Li) by Dewar coordination while the metal atoms adsorb H-2 molecules by the Kubas-Niu-Rao-Jena mechanism. Molecular dynamics simulations show that the Sc decorated MBF system is stable and the adsorbed hydrogen is reversible at ambient conditions. The low sorption energies indicate that the Sc decorated MBF system is an ideal hydrogen storage material. The H-2 storage capacity is found to be 7.80 and 8.25 wt % for Sc and Li decorated MBF, respectively. The high hydrogen wt % indicates that the metal decorated framework is a potential hydrogen storage material.
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