Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride

Nazanin Rahimi, Eric W. McFarland, Horia Metiu, Henrik H. Kristoffersen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Negatively charged ruthenium clusters dispersed in molten NaCl are studied with density functional theory and molecular dynamics. The Ru clusters are charged by adding additional Na atoms to the molten salt. We consider Ru6m- and 2Ru3m/2- clusters (m = 0, 2, 4) and investigate the importance of size, charge, and molten NaCl electrolyte on the stability of the small Ru clusters. Generally, the Ru clusters are not stable in the few atom limit compared to Ru atoms in bulk metallic Ru. However, charging the clusters, increasing their size, and solvating them in molten NaCl reduces the energy cost substantially. Neutral Ru6 suspended in NaCl is relatively unreactive toward N2 adsorption, but when charged, the clusters are predicted to be very active for both molecular and dissociative N2 adsorption.

Original languageEnglish
JournalJournal of Physical Chemistry C
Volume123
Issue number26
Pages (from-to)16179-16185
Number of pages7
ISSN1932-7447
DOIs
Publication statusPublished - 2019

Cite this

Rahimi, Nazanin ; McFarland, Eric W. ; Metiu, Horia ; Kristoffersen, Henrik H. / Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 26. pp. 16179-16185.
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title = "Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride",
abstract = "Negatively charged ruthenium clusters dispersed in molten NaCl are studied with density functional theory and molecular dynamics. The Ru clusters are charged by adding additional Na atoms to the molten salt. We consider Ru6m- and 2Ru3m/2- clusters (m = 0, 2, 4) and investigate the importance of size, charge, and molten NaCl electrolyte on the stability of the small Ru clusters. Generally, the Ru clusters are not stable in the few atom limit compared to Ru atoms in bulk metallic Ru. However, charging the clusters, increasing their size, and solvating them in molten NaCl reduces the energy cost substantially. Neutral Ru6 suspended in NaCl is relatively unreactive toward N2 adsorption, but when charged, the clusters are predicted to be very active for both molecular and dissociative N2 adsorption.",
author = "Nazanin Rahimi and McFarland, {Eric W.} and Horia Metiu and Kristoffersen, {Henrik H.}",
year = "2019",
doi = "10.1021/acs.jpcc.9b02616",
language = "English",
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journal = "The Journal of Physical Chemistry Part C",
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}

Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride. / Rahimi, Nazanin; McFarland, Eric W.; Metiu, Horia; Kristoffersen, Henrik H.

In: Journal of Physical Chemistry C, Vol. 123, No. 26, 2019, p. 16179-16185.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Properties of Negatively Charged Ruthenium Clusters in Molten Sodium Chloride

AU - Rahimi, Nazanin

AU - McFarland, Eric W.

AU - Metiu, Horia

AU - Kristoffersen, Henrik H.

PY - 2019

Y1 - 2019

N2 - Negatively charged ruthenium clusters dispersed in molten NaCl are studied with density functional theory and molecular dynamics. The Ru clusters are charged by adding additional Na atoms to the molten salt. We consider Ru6m- and 2Ru3m/2- clusters (m = 0, 2, 4) and investigate the importance of size, charge, and molten NaCl electrolyte on the stability of the small Ru clusters. Generally, the Ru clusters are not stable in the few atom limit compared to Ru atoms in bulk metallic Ru. However, charging the clusters, increasing their size, and solvating them in molten NaCl reduces the energy cost substantially. Neutral Ru6 suspended in NaCl is relatively unreactive toward N2 adsorption, but when charged, the clusters are predicted to be very active for both molecular and dissociative N2 adsorption.

AB - Negatively charged ruthenium clusters dispersed in molten NaCl are studied with density functional theory and molecular dynamics. The Ru clusters are charged by adding additional Na atoms to the molten salt. We consider Ru6m- and 2Ru3m/2- clusters (m = 0, 2, 4) and investigate the importance of size, charge, and molten NaCl electrolyte on the stability of the small Ru clusters. Generally, the Ru clusters are not stable in the few atom limit compared to Ru atoms in bulk metallic Ru. However, charging the clusters, increasing their size, and solvating them in molten NaCl reduces the energy cost substantially. Neutral Ru6 suspended in NaCl is relatively unreactive toward N2 adsorption, but when charged, the clusters are predicted to be very active for both molecular and dissociative N2 adsorption.

U2 - 10.1021/acs.jpcc.9b02616

DO - 10.1021/acs.jpcc.9b02616

M3 - Journal article

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EP - 16185

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

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