TY - JOUR
T1 - Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co9S8 and Co3S4 Low-Index Surfaces
AU - Fronzi, Marco
AU - Assadi, M. Hussein N.
AU - Ford, Michael J.
N1 - Funding Information:
The authors gratefully acknowledge the financial support of the National Natural Science Foundation of China (No. 51323011) and the Australian Government through the Australian Research Council (ARC DP160101301). The theoretical calculations in this research were undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. The theoretical calculations in this work were also supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. We also thank Maurizio Romanazzo for scientific discussions.
Publisher Copyright:
Copyright © 2018 American Chemical Society.
PY - 2018/9/30
Y1 - 2018/9/30
N2 - 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.
AB - 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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U2 - 10.1021/acsomega.8b00989
DO - 10.1021/acsomega.8b00989
M3 - Article
AN - SCOPUS:85054302489
VL - 3
SP - 12215
EP - 12228
JO - ACS Omega
JF - ACS Omega
SN - 2470-1343
IS - 9
ER -