Quantum mechanical calculations on FeOH nanoparticles

Kubicki, James D., Aryanpour, Masoud, Kabalan, L. and Zhu, Q. 2012. Quantum mechanical calculations on FeOH nanoparticles. Geoderma 189-19 , pp. 236-242. 10.1016/j.geoderma.2012.05.016

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Abstract

Density functional theory calculations were performed on Fesingle bondOsingle bondH nanoparticles based on the goethite and a proposed ferrihydrite structures. Both molecular cluster and a periodic boundary condition approaches were applied and the resulting structures compared to the bulk values and to the other computational method. Reaction energies for Al3 +-substitution into each nanoparticle were calculated. The implications of these results for ferrihydrite and goethite nucleation and the ferrihydrite to goethite phase transition are discussed.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Elsevier
ISSN:	0016-7061
Date of Acceptance:	12 May 2012
Last Modified:	17 Mar 2021 12:15
URI:	https://orca.cardiff.ac.uk/id/eprint/139182

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