Closoborate-transition metal complexes for hydrogen storage. Issue 120 (18th November 2015)

• Record Type: Journal Article
• Authors: Konda, Ravinder; Kalamse, Vijayanand; Deshmukh, Amol; Chaudhari, Ajay
• Is Part Of: RSC advances. Volume 5:Issue 120(2015)
• Page Start: 99207
• Page End: 99216
• Publication Date: 2015-11-18
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra12927c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6 H6 ) using density functional theory and second order Møller–Plesset method. Abstract : We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6 H6 ) using density functional theory and second order Møller–Plesset method. Maximum of four hydrogen molecules can be adsorbed on B6 H6 Sc, B6 H6 Ti and B6 H6 V complex with their gravimetric hydrogen uptake of 6.51, 6.36, 6.21 wt% respectively. We have used M06, B3LYP and MP2 methods with 6-311++G** basis set for the study. The Gibbs free energy corrected adsorption energies show that adsorption of four H2 molecules on B6 H6 Ti and B6 H6 V is energetically favorable whereas it is unfavorable on B6 H6 Sc at 298.15 K at M06/6-311++G** and B3LYP/6-311++G** level. Many-body analysis approach has been used here to study the nature of interaction between adsorbed H2 molecules and the substrate and that between hydrogen molecules in a complex. The binding energy of B6 H6 Sc(4H2 ), B6 H6 Ti(4H2 ) and B6 H6 V(4H2 ) complex is found to be 39.44, 58.43 and 51.03 kcal mol −1 respectively using M06/6-311++G** level of theory. Interaction between inorganic material-metal complexes with adsorbed H2 molecules is found to be attractive for all the three complexes. The charge transfer between Ti and adsorbed H2 molecules is more than that for Sc and V. The HOMO–LUMO gap shows that all the three H2 adsorbed complexes are kinetically stable. The dimers of TM-closoborate complexes in head-to-tail type configuration and multi-transition metal atom decorated closoborate complexes have also been studied. In both the cases number of H2 molecules adsorbed per TM atom is not affected neither by dimerization nor multi-transition metal atom decoration.