Molecular modeling of the surface charging of hematite: II. Optimal proton distribution and simulation of surface charge versus pH relationships

A parameterized classical potential model for the interaction of water and hydroxide with iron oxide was used to calculate the optimal proton arrangement and proton binding energies on the (012) surface of hematite. Energy minimization calculations with the parameterized potential model indicate tha...

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Veröffentlicht in:	Surface science 1999-03, Vol.424 (1), p.28-35
Hauptverfasser:	Rustad, James R., Wasserman, Evgeny, Felmy, Andrew R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Hematite Impurity and defect levels energy states of adsorbed species Molecular modeling pH relationships Physics Proton distribution Surface and interface electron states Surface charge
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