First-principles molecular dynamics insight into Fe2+ complexes adsorbed on edge surfaces of clay min
Liu, Xiandong (Nanjing University. State Key Laboratory for Mineral Deposits Research)
Meijer, Evert Jan (University of Amsterdam. Amsterdam Centre for Multiscale Modelling)
Lu, Xiancai (Nanjing University. State Key Laboratory for Mineral Deposits Research)
Wang, Rucheng (Nanjing University. State Key Laboratory for Mineral Deposits Research)

Fecha:	2012
Resumen:	Using first-principles molecular-dynamics simulations, probable inner-sphere complexes of Fe adsorbed on the edge surfaces of clay minerals were investigated. Ferrous ions are important reductants in natural processes and their properties can be altered significantly by complexation on edge surfaces of clay minerals. However, the microscopic picture of adsorption sites and structures of Fe is difficult to reveal with modern experimental techniques and, therefore, remains unclear. From the results of first-principles molecular-dynamics simulations, evidence has been provided that complexes on:Si-O sites were the most stable forms, which should be responsible for the experimentally observed pHdependent uptake. Such complexation was found to be strong enough to distort the local coordination structures of Si-O tetrahedra in the substrate. Analyses showed that Fe-O coordination structures were dominated by the solvent with surface groups participating in the complexes via H bonding. The present study provided a microscopic basis for understanding the chemical processes involving surfacecomplexed Fe ions.
Derechos:	Tots els drets reservats.
Lengua:	Anglès
Documento:	Article ; recerca ; Versió publicada
Materia:	Complexation ; Edge Surface ; Ferrous Ion ; First-principles Molecular Dynamics ; Hydration
Publicado en:	Clays and Clay Minerals, Vol. 60, Núm. 4 (2012) , p. 341-347, ISSN 1552-8367

DOI: 10.1346/CCMN.2012.0600401

7 p, 1.4 MB  Acceso restringido a la UAB

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