Issue 42, 2016

Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

Abstract

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.

Graphical abstract: Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

Supplementary files

Article information

Article type
Communication
Submitted
16 Mar 2016
Accepted
14 Apr 2016
First published
14 Apr 2016
This article is Open Access
Creative Commons BY license

Chem. Commun., 2016,52, 6873-6876

Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

J. Navarro-Ruiz, P. Ugliengo, M. Sodupe and A. Rimola, Chem. Commun., 2016, 52, 6873 DOI: 10.1039/C6CC02313D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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