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
Structural Chemistry – Springer Journals
Published: Jun 4, 2018
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