Molecular Modeling of the Surface Charging of Hematite I. The Calculation of Proton Affinities and Acidities on a Surface

March 19, 1999

Journal Article

Molecular Modeling of the Surface Charging of Hematite I. The Calculation of Proton Affinities and Acidities on a Surface

Abstract

Calculation of the energy of a charged defect on a surface in supercell geometry is discussed.

Revised: January 14, 2020 | Published: March 19, 1999

Citation

Wasserman E., E. Wasserman, J.R. Rustad, and A.R. Felmy. 1999. Molecular Modeling of the Surface Charging of Hematite I. The Calculation of Proton Affinities and Acidities on a Surface. Surface Science 424, no. 1:19-27. PNNL-SA-30238. doi:10.1016/S0039-6028(99)00008-4