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Issue 42, 2016
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Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

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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

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Publication details

The article was received on 16 Mar 2016, accepted on 14 Apr 2016 and first published on 14 Apr 2016


Article type: Communication
DOI: 10.1039/C6CC02313D
Citation: Chem. Commun., 2016,52, 6873-6876
  • Open access: Creative Commons BY license
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    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

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