© The Royal Society of Chemistry. Using periodic DFT-D2 methods, atomistic simulations of interstellar H adsorption and H2 formation on a (010) Fe-containing olivine surface are presented. At variance with the (010) Mg2SiO4 surface and key to these processes are the large Fe/H interaction energies, suggesting that olivine surfaces are good reservoirs of H atoms for subsequent recombination to form H2.
|Publication status||Published - 1 Jan 2016|
Navarro-Ruiz, J., Ugliengo, P., Sodupe, M., & Rimola, A. (2016). Does Fe<sup>2+</sup> in olivine-based interstellar grains play any role in the formation of H<inf>2</inf>? Atomistic insights from DFT periodic simulations. Chemical Communications, 52(42), 6873-6876. https://doi.org/10.1039/c6cc02313d