Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co<inf>9</inf>S<inf>8</inf> and Co<inf>3</inf>S<inf>4</inf> Low-Index Surfaces

Fronzi, M; Assadi, MHN; Ford, MJ

Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co<inf>9</inf>S<inf>8</inf> and Co<inf>3</inf>S<inf>4</inf> Low-Index Surfaces

Fronzi, M

Assadi, MHN Ford, MJ

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Publication Type:: Journal Article
Citation:: ACS Omega, 2018, 3 (9), pp. 12215 - 12228
Issue Date:: 2018-09-30

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Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Assadi, MHN	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.available	2018-09-11	en_US
dc.date.issued	2018-09-30	en_US
dc.identifier.citation	ACS Omega, 2018, 3 (9), pp. 12215 - 12228	en_US
dc.identifier.uri	http://hdl.handle.net/10453/128185
dc.description.abstract	Copyright © 2018 American Chemical Society. We used density functional theory approach, with the inclusion of a semiempirical dispersion potential to take into account van der Waals interactions, to investigate the water adsorption and dissociation on cobalt sulfide Co9S8 and Co3S4(100) surfaces. We first determined the nanocrystal shape and selected representative surfaces to analyze. We then calculated water adsorption and dissociation energies, as well as hydrogen and oxygen adsorption energies, and we found that sulfur vacancies on Co9S8(100) surface enhance the catalytic activity toward water dissociation by raising the energy level of unhybridized Co 3d states closer to the Fermi level. Sulfur vacancies, however, do not have a significant impact on the energetics of Co3S4(100) surface.	en_US
dc.relation	http://purl.org/au-research/grants/arc/DP160101301
dc.relation.ispartof	ACS Omega	en_US
dc.relation.isbasedon	10.1021/acsomega.8b00989	en_US
dc.title	Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co<inf>9</inf>S<inf>8</inf> and Co<inf>3</inf>S<inf>4</inf> Low-Index Surfaces	en_US
dc.type	Journal Article
utslib.citation.volume	9	en_US
utslib.citation.volume	3	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	0904 Chemical Engineering	en_US
utslib.for	0912 Materials Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	9	en_US
pubs.publication-status	Published	en_US
pubs.volume	3	en_US

Abstract:

Copyright © 2018 American Chemical Society. We used density functional theory approach, with the inclusion of a semiempirical dispersion potential to take into account van der Waals interactions, to investigate the water adsorption and dissociation on cobalt sulfide Co9S8 and Co3S4(100) surfaces. We first determined the nanocrystal shape and selected representative surfaces to analyze. We then calculated water adsorption and dissociation energies, as well as hydrogen and oxygen adsorption energies, and we found that sulfur vacancies on Co9S8(100) surface enhance the catalytic activity toward water dissociation by raising the energy level of unhybridized Co 3d states closer to the Fermi level. Sulfur vacancies, however, do not have a significant impact on the energetics of Co3S4(100) surface.

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http://hdl.handle.net/10453/128185