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Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces

[Image: see text] 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 Co(9)S(8) and Co(3)S(4)(100) surfaces. We first determined...

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Autores principales: Fronzi, Marco, Assadi, M. Hussein N., Ford, Michael J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645533/
https://www.ncbi.nlm.nih.gov/pubmed/31459296
http://dx.doi.org/10.1021/acsomega.8b00989
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author Fronzi, Marco
Assadi, M. Hussein N.
Ford, Michael J.
author_facet Fronzi, Marco
Assadi, M. Hussein N.
Ford, Michael J.
author_sort Fronzi, Marco
collection PubMed
description [Image: see text] 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 Co(9)S(8) and Co(3)S(4)(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 Co(9)S(8)(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 Co(3)S(4)(100) surface.
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spelling pubmed-66455332019-08-27 Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces Fronzi, Marco Assadi, M. Hussein N. Ford, Michael J. ACS Omega [Image: see text] 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 Co(9)S(8) and Co(3)S(4)(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 Co(9)S(8)(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 Co(3)S(4)(100) surface. American Chemical Society 2018-09-28 /pmc/articles/PMC6645533/ /pubmed/31459296 http://dx.doi.org/10.1021/acsomega.8b00989 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Fronzi, Marco
Assadi, M. Hussein N.
Ford, Michael J.
Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title_full Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title_fullStr Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title_full_unstemmed Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title_short Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co(9)S(8) and Co(3)S(4) Low-Index Surfaces
title_sort ab initio investigation of water adsorption and hydrogen evolution on co(9)s(8) and co(3)s(4) low-index surfaces
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645533/
https://www.ncbi.nlm.nih.gov/pubmed/31459296
http://dx.doi.org/10.1021/acsomega.8b00989
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