Charge Transfer during the Dissociation of H-2 and the Charge State of H Atoms in Liquid Gallium

Abstract

Copyright © 2019 American Chemical Society.Ab 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.