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

J. Navarro-Ruiz, P. Ugliengo, M. Sodupe, A. Rimola

Research output: Contribution to journalArticleResearchpeer-review

11 Citations (Scopus)

Abstract

© 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.
Original languageEnglish
Pages (from-to)6873-6876
JournalChemical Communications
Volume52
Issue number42
DOIs
Publication statusPublished - 1 Jan 2016

Fingerprint Dive into the research topics of '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'. Together they form a unique fingerprint.

  • Cite this