Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V)

Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V) Molecular interaction between hydrogen molecules and B H M (M=Li, Be, Sc, Ti, V) complexes has been studied using the DFT 2 4 method (M06 functional) and 6-311++G** basis set. The hydrogen uptake capacity of the complexes considered is higher than the target set by the US Department of Energy (5.5 wt% by 2020). The metal atom bound strongly to the B H substrate. 2 4 Adsorption of molecular hydrogen on Be-, Ti-, and V-decorated complexes is thermodynamically possible for all the pressures and temperatures considered whereas it is unfavorable for Li-decorated complexes for all the pressure and temperatures. For the Sc-doped complexes, adsorption of molecular hydrogen is favorable below 330 K and entire pressure range considered. All the H adsorbed complexes are kinetically stable. For all the complexes, the interaction between the inorganometallic complexes and the H molecules adsorbed is attractive whereas that between adsorbed H molecules is repulsive. We have also performed 2 2 molecular dynamics simulations to confirm the same number of H molecule adsorption from the simulations and DFT calculations. . . . . Keywords B H Metal doping Hydrogen uptake Adsorption energy Molecular interaction 2 4 Introduction in the automotive sector only if we http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Structural Chemistry Springer Journals

Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V)

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Chemistry; Computer Applications in Chemistry; Physical Chemistry; Theoretical and Computational Chemistry
ISSN
1040-0400
eISSN
1572-9001
D.O.I.
10.1007/s11224-018-1128-y
Publisher site
See Article on Publisher Site

Abstract

Molecular interaction between hydrogen molecules and B H M (M=Li, Be, Sc, Ti, V) complexes has been studied using the DFT 2 4 method (M06 functional) and 6-311++G** basis set. The hydrogen uptake capacity of the complexes considered is higher than the target set by the US Department of Energy (5.5 wt% by 2020). The metal atom bound strongly to the B H substrate. 2 4 Adsorption of molecular hydrogen on Be-, Ti-, and V-decorated complexes is thermodynamically possible for all the pressures and temperatures considered whereas it is unfavorable for Li-decorated complexes for all the pressure and temperatures. For the Sc-doped complexes, adsorption of molecular hydrogen is favorable below 330 K and entire pressure range considered. All the H adsorbed complexes are kinetically stable. For all the complexes, the interaction between the inorganometallic complexes and the H molecules adsorbed is attractive whereas that between adsorbed H molecules is repulsive. We have also performed 2 2 molecular dynamics simulations to confirm the same number of H molecule adsorption from the simulations and DFT calculations. . . . . Keywords B H Metal doping Hydrogen uptake Adsorption energy Molecular interaction 2 4 Introduction in the automotive sector only if we

Journal

Structural ChemistrySpringer Journals

Published: Jun 4, 2018

References

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