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

doi:10.1039/c6cc02313d

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

19 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 language	English
Pages (from-to)	6873-6876
Journal	Chemical Communications
Volume	52
Issue number	42
DOIs	https://doi.org/10.1039/c6cc02313d
Publication status	Published - 1 Jan 2016

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

abstract = "{\textcopyright} 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.",

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AU - Navarro-Ruiz, J.

AU - Ugliengo, P.

AU - Sodupe, M.

AU - Rimola, A.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - © 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.

AB - © 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.

U2 - 10.1039/c6cc02313d

DO - 10.1039/c6cc02313d

M3 - Article

VL - 52

SP - 6873

EP - 6876

IS - 42

ER -

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

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