First-principles Investigation of Reconstructions for the Polar CoO (111) Surface and the Impact on Nanoparticle Morphology
- 1School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, United Kingdom, CF10 3AT
- 2Department of Materials, University of Manchester, Oxford Road, Manchester, United Kingdom, M13 9PL
- 3bp International,, Saltend Chemical Park Lane, Hull, United Kingdom, HU12 8DS
Abstract
Reconstructions of the polar CoO (111) surface defines critical properties that impacts application in catalysis, energy storage and electrochemistry. However, these surface reconstructions are relatively unexplored, compared to its isomorphic analogues, and greater understanding of CoO surfaces is needed to enable rational control of surface stability and reactivity. We investigate the surface reconstructions of the polar (111) facet of rocksalt CoO in equilibrium with an oxygen environment using first principles calculations in conjunction with surface thermodynamics. Surface reconstruction, which can expose high-index facets has received limited attention despite experimental evidence. Therefore, we have additionally considered high-index facets in our calculations to obtain a comprehensive understanding of CoO surfaces. Our results demonstrate that high-index facets, such as (331) and (311), are more stable than the oxygen terminated (111) surface and low-index (100) and (110) surfaces across a range of meaningful oxygen chemical potentials. The stability of the highindex surfaces is identified to be due to the crystal structure and strong interaction between the oxygen and cobalt atoms of the open high-index surfaces. Our results on stability of high-index facets shows that surface roughening could offer a mechanism to compensate the polarity of (111) surface. Polarity compensation mechanisms allow the occurrence of polar surfaces in experiments. Our work offers new insights into the stability of polar rocksalt CoO surfaces and provides a foundation for understanding and tuning the properties that govern its performance in catalysis, energy storage, and electrochemical applications.
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BibTeX
@misc{hiregange2026firstprinciples,
title = {{First-principles Investigation of Reconstructions for the Polar CoO (111) Surface and the Impact on Nanoparticle Morphology}},
author = {Akash Hiregange and Pavel V. Stishenko and Sarah J. Haigh and James Paterson and Mark Peacock and Andrew J. Logsdail},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008330/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008330/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - First-principles Investigation of Reconstructions for the Polar CoO (111) Surface and the Impact on Nanoparticle Morphology
AU - Akash Hiregange
AU - Pavel V. Stishenko
AU - Sarah J. Haigh
AU - James Paterson
AU - Mark Peacock
AU - Andrew J. Logsdail
PY - 2026
DA - 2026/09/04
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008330/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008330/v1
AB - Reconstructions of the polar CoO (111) surface defines critical properties that impacts application in catalysis, energy storage and electrochemistry. However, these surface reconstructions are relatively unexplored, compared to its isomorphic analogues, and greater understanding of CoO surfaces is needed to enable rational control of surface stability and reactivity. We investigate the surface reconstructions of the polar (111) facet of rocksalt CoO in equilibrium with an oxygen environment using first principles calculations in conjunction with surface thermodynamics. Surface reconstruction, which can expose high-index facets has received limited attention despite experimental evidence. Therefore, we have additionally considered high-index facets in our calculations to obtain a comprehensive understanding of CoO surfaces. Our results demonstrate that high-index facets, such as (331) and (311), are more stable than the oxygen terminated (111) surface and low-index (100) and (110) surfaces across a range of meaningful oxygen chemical potentials. The stability of the highindex surfaces is identified to be due to the crystal structure and strong interaction between the oxygen and cobalt atoms of the open high-index surfaces. Our results on stability of high-index facets shows that surface roughening could offer a mechanism to compensate the polarity of (111) surface. Polarity compensation mechanisms allow the occurrence of polar surfaces in experiments. Our work offers new insights into the stability of polar rocksalt CoO surfaces and provides a foundation for understanding and tuning the properties that govern its performance in catalysis, energy storage, and electrochemical applications.
ER -