jp9b06779_si_001.pdf (4.1 MB)
Charge Transfer during the Dissociation of H2 and the Charge State of H Atoms in Liquid Gallium
journal contribution
posted on 2019-10-25, 18:19 authored by Dulce
C. Camacho-Mojica, Benjamin Cunning, Shahana Chatterjee, Sunghwan Jin, Feng Ding, Jean-Christophe Charlier, Rodney S. RuoffAb initio calculations have been performed on
the liquid gallium–hydrogen system at 100 °C. Gallium
was found to interact with both free hydrogen atoms and H2, transferring charge in the process. First-principles computer modeling
showed that the dissociation of H2 is a consequence of
charge transfer in liquid gallium–hydrogen systems, even at
low temperature. Once negatively charged, hydrogen atoms interact
with each other and are stabilized by positively charged gallium atoms
inducing local atomic arrangements analogous to parts of the digallane
molecule.