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ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.ORCID-id: 0000-0002-9842-4332
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.ORCID-id: 0000-0003-3570-0050
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
Vise andre og tillknytning
2015 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 24, s. 13598-13609Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We have developed a reactive force-field of the ReaxFF type for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2-x). We describe the parametrization procedure and provide results validating the parameters in terms of their ability to accurately describe the oxygen chemistry of the bulk, extended surfaces, surface steps, and nanoparticles of the material. By comparison with our reference electronic structure method (PBE+U), we find that the stoichiometric bulk and surface systems are well reproduced in terms of bulk modulus, lattice parameters, and surface energies. For the surfaces, step energies on the (111) surface are also well described. Upon reduction, the force-field is able to capture the bulk and surface vacancy formation energies (E-vac), and in particular, it reproduces the E-vac variation with depth from the (110) and (111) surfaces. The force-field is also able to capture the energy hierarchy of differently shaped stoichiometric nanoparticles (tetrahedra, octahedra, and cubes), and of partially reduced octahedra. For these reasons, we believe that this force-field provides a significant addition to the method repertoire available for simulating redox properties at ceria surfaces.

sted, utgiver, år, opplag, sider
2015. Vol. 119, nr 24, s. 13598-13609
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Identifikatorer
URN: urn:nbn:se:uu:diva-258771DOI: 10.1021/acs.jpcc.5b01597ISI: 000356754900027OAI: oai:DiVA.org:uu-258771DiVA, id: diva2:842499
Forskningsfinansiär
Swedish Research CouncilTilgjengelig fra: 2015-07-20 Laget: 2015-07-20 Sist oppdatert: 2019-02-19bibliografisk kontrollert

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