Journal
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
Volume 40, Issue 2, Pages 230-240Publisher
WILEY
DOI: 10.1002/er.3457
Keywords
boron-substituted and nitrogen-substituted carbon-based materials; alkaline earth metals; hydrogen storage capacity; hydrogen adsorption; computational study
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Funding
- Ministry of Science and Technology (MOST)
- National Center for Theoretical Sciences (NCTS), Taiwan [MOST 104-2113-M-033-010, 103-2632-M-033-001-MY3]
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Based on ab initio calculations, we have investigated the H-2 adsorption and storage capacity on boron-substituted and nitrogen-substituted nano-carbon materials doped with alkaline earth metal ions (Be2+, Mg2+, and Ca2+) systematically. The calculation results show that the Be2+-decorated, Mg2+-decorated, and Ca2+-decorated carbon-based materials with B-substitution and N-substitution improve the hydrogen storage capacity. H-2 molecules are bound stronger with lighter cations. The adsorption energy of H-2 molecule on the M2+-nano-carbon complex (M2+ = Be2+, Mg2+, and Ca2+) is disproportional to ionic radii of the M2+ cations. The interaction between H-2 and M2+@nano-carbon complex is elucidated by Mulliken charge analysis. It is determined that the highest gravimetric density is predicted to be 13.38 and 19.89 wt.% for the B-substituted and N-substituted materials, respectively. Copyright (C) 2015 John Wiley & Sons, Ltd.
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