Article ID Journal Published Year Pages File Type
4573592 Geoderma 2012 7 Pages PDF
Abstract

Density functional theory calculations were performed on FeOH 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.

► DFT calculations on ferrihydrite and goethite nanoparticles were conducted. ► Proposed structure of Michel et al. (2007) is metastable as a nanoparticle. ► Al(III)-substitution into ferrihydrite is less stable than into goethite. ► Al(III) slows the ferrihydrite-to-goethite phase transition due to diffusion.

Related Topics
Physical Sciences and Engineering Earth and Planetary Sciences Earth-Surface Processes
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