期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 33, 页码 17336-17342出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp302852h
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资金
- FP7- NMP-EU-India-2 collaborative project HYPOMAP on New materials for hydrogen-powered mobile applications
- UGC, India
- FUTURA
- FORMAS
- DST, India
- Shanti Swarup Bhatnagar fellowship grant of CSIR, India
Transition-metal-based systems show promising binding energy for hydrogen storage but suffer from clustering problem. The effect of light transition metal (M = Sc, Ti) decoration, boron substitution on the hydrogen storage properties of MOF-5, and clustering problem of metals has been investigated using ab initio density, functional theory. Our results of solid-tate calculations reveal that whereas Ti clusters strongly Sc atoms do not suffer from this problem when decorating MOF-5. Boron substitution on metal-decorated MOF-5 enhances the interaction energy of both the metals with MOF-5. Sc-decorated MOF-5 shows a hydrogen storage capacity of 5.81 wt % with calculated binding energies of 20-40 kJ/mol, which ensures the room-teniperature applicability of this hydrogen storage material.
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