Decomposition Mechanism of Zinc Ammine Borohydride: A First-Principles Calculation

Promoted dehydrogenation in ammine lithium borohydride supported by carbon nanotubes.

In this paper, ammine lithium borohydride (LiBH(4)·NH(3)) was successfully impregnated into multi-walled carbon nanotubes (CNTs) through a melting technique. X-ray diffraction, scanning electron microscopy, Brunauer-Emmett-Teller, and density measurements were employed to confirm the formation of the nanostructured LiBH(4)·NH(3)/CNTs composites. As a consequence, it was found that the dehydroge...

First-principles determination of the structure of magnesium borohydride.

The energy landscape of Mg(BH(4))(2) under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P4 and I4(1)/acd, are predicted to be lower in enthalpy by 15.4 and 21.2 kJ/mol, respectively, than the earlier proposed P4(2)nm phase. We have simulated x-ray diffraction spectra, lattice dynamics, and equations of state of these phases. The d...

Synthetic Applications of Zinc Borohydride

First-Principles Calculation of Transport Coefficients

We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth’s core conditions, whic...

First-principles calculation of local atomic polarizabilities.

Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential. The localized atomic polarizabilities are then used to calculate induction energies that are ...