Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Ivano E. Castelli, Stefan G. Soriga, Isabela C. Man*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites. Published by AIP Publishing.
Original languageEnglish
Article number034704
JournalJournal of Chemical Physics
Volume149
Issue number3
Number of pages7
ISSN0021-9606
DOIs
Publication statusPublished - 2018

Cite this

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title = "Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)",
abstract = "Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites. Published by AIP Publishing.",
author = "Castelli, {Ivano E.} and Soriga, {Stefan G.} and Man, {Isabela C.}",
year = "2018",
doi = "10.1063/1.5029329",
language = "English",
volume = "149",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
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}

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100). / Castelli, Ivano E.; Soriga, Stefan G.; Man, Isabela C.

In: Journal of Chemical Physics, Vol. 149, No. 3, 034704, 2018.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

AU - Castelli, Ivano E.

AU - Soriga, Stefan G.

AU - Man, Isabela C.

PY - 2018

Y1 - 2018

N2 - Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites. Published by AIP Publishing.

AB - Understanding hydrogen diffusion is important for applications such as hydrogen storage and spillover materials. On semiconductors, where paired electron acceptors and donors stabilize each other, the hydrogen diffusion depends on the number of adsorbed fragments. Using density functional theory, we investigate the effects of preadsorbed hydrogens on activation energy and reaction path for hydrogen diffusion on MgO(100): the presence of an unpaired hydrogen causes a diffusion, on O-sites, above the surface with a lower activation energy compared to the case of paired hydrogens where the diffusion distorts the surface. This effect is missing for diffusion on Mg-sites. Published by AIP Publishing.

U2 - 10.1063/1.5029329

DO - 10.1063/1.5029329

M3 - Journal article

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 034704

ER -