Does Fe2+ 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 Fe2+ 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

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 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

Access to Document

10.1039/c6cc02313d

Fingerprint Dive into the research topics of 'Does Fe2+ 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

Navarro-Ruiz, J., Ugliengo, P., Sodupe, M., & Rimola, A. (2016). Does Fe2+ 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

@article{bc5838d5658d4d6e8e02d2bb94963125,

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.",

author = "J. Navarro-Ruiz and P. Ugliengo and M. Sodupe and A. Rimola",

year = "2016",

month = jan,

day = "1",

doi = "10.1039/c6cc02313d",

language = "English",

volume = "52",

pages = "6873--6876",

number = "42",

}

TY - JOUR

T1 - Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

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

Abstract

Access to Document

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