期刊
RSC ADVANCES
卷 6, 期 52, 页码 47033-47042出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ra06483c
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- CSIR, New Delhi, India [03(1223)/12/EMR-II]
The effect of boron substitution on hydrogen storage capacity of transition metal (TM) doped benzene is studied using density functional theory and the second order Moller-Plesset method with aug-cc-pVDZ basis set. Out of the six carbon atoms in a benzene ring, two are substituted by boron atoms. The structures considered here are C4B2H6TM (TM = Sc, Ti, V). Four, four and three H-2 molecules can be adsorbed on unsubstituted C6H6Sc, C6H6Ti and C6H6V complexes, respectively, whereas upon boron substitution one additional H-2 molecule gets adsorbed on each of these complexes. The H-2 uptake capacity of C4B2H6Sc, C4B2H6Ti and C4B2H6V obtained is 7.71, 7.54 and 5.99 wt%, respectively. Gibbs free energy corrected adsorption energies show that H-2 adsorption on C4B2H6Sc is energetically unfavorable whereas it is favorable on C4B2H6Ti and C4B2H6V at ambient conditions. Various interaction energies for the H-2 adsorbed complexes are obtained using a many-body analysis technique. The H-2 desorption temperature for boron substituted TM doped benzene is lower than that for TM doped benzene for all the three systems. Molecular dynamics simulations show that loosely bonded H-2 molecules in C4B2H6Sc(5H(2)) and C4B2H6Ti(5H(2)) complexes fly away during the simulation, thereby showing lower H-2 uptake capacity of these complexes than that obtained by electronic structure calculations.
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