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      Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modeling Outlook

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          Abstract

          Nanocrystalline ceria exhibits significant redox activity and oxygen storage capacity. Any factor affecting its morphology can tune such activities. Strain is a promising method for controlling particle morphology, whether as core@shell structures, supported nanoparticles, or nanograins in nanocrystalline ceria. A key challenge is to define routes of controlling strain to enhance the expression of more active morphologies and to maintain their shape during the lifespan of the particle. Here, we demonstrate a computational route to gain insights into the strain effects on particle morphology. We use density functional theory to predict surface composition and particle morphology of strained ceria surfaces, as a function of environmental conditions of temperature and partial pressure of water. We find that adsorbed molecular water is not sufficient to shift stability and as such under all compressive and tensile strains studied, the most stable particle is of octahedral shape, similarly to the unstrained case. When dissociative water is involved at the surfaces of the particle, then the most stable particle morphology changes under high water coverage and tensile strain to cuboidal or truncated cuboidal shapes. This shift in shape is due to strain effects that affect the strength of water adsorption.

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          Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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            Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

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              VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

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                Author and article information

                Journal
                J Phys Chem C Nanomater Interfaces
                J Phys Chem C Nanomater Interfaces
                jy
                jpccck
                The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
                American Chemical Society
                1932-7447
                1932-7455
                17 October 2024
                31 October 2024
                : 128
                : 43
                : 18451-18464
                Affiliations
                []Department of Physical and Life Sciences, University of Huddersfield , Queensgate, Huddersfield HD1 3DH, U.K.
                []Department of Chemistry, University of Bath , Claverton Down, Bath BA2 7AY, U.K.
                Author notes
                Author information
                https://orcid.org/0000-0002-9956-4046
                https://orcid.org/0000-0003-4423-7387
                https://orcid.org/0000-0001-5996-7900
                https://orcid.org/0000-0003-3804-0975
                https://orcid.org/0000-0001-7144-6075
                Article
                10.1021/acs.jpcc.4c04172
                11533200
                39502798
                b0734303-2e68-4e6e-bc80-20651345e8a6
                © 2024 The Authors. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 23 June 2024
                : 08 October 2024
                : 07 October 2024
                Funding
                Funded by: University of Huddersfield, doi 10.13039/100010028;
                Award ID: NA
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/R513234/1
                Categories
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                Custom metadata
                jp4c04172
                jp4c04172

                Thin films & surfaces
                Thin films & surfaces

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