ADSORPTION OFH2ON FRAGMENTS OF MOF-210: A DFT INVESTIGATION

Z. Liu ()
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Z. Liu: Department of Chemistry, Hebei University of Engineering, Handan, 056038 Hebei, P. R. China

Surface Review and Letters (SRL), 2014, vol. 21, issue 01, 1-6

Abstract: Molecular hydrogen adsorption on MOF-210 was evaluated at the density functional theory level. The most stableH2adsorption occurs near the acetenyls in the organic linker, but its binding energy (0.113 eV) is not sufficient to satisfy the minimum value (0.24 eV) required for practical applications. Meanwhile,Lication-decorated MOF-210 has the average hydrogen adsorption energies of 0.28 eV, and its saturated hydrogen storage capacity reaches 5.35 wt.%.

Keywords: MOF-210; Li+doped MOF-210; hydrogen adsorption; DFT (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500115

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