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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory

Aleksandr V Marenich1, Abir Majumdar, Michelle Lenz

  • 1Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA.

Angewandte Chemie (International Ed. in English)
|November 20, 2012
PubMed
Abstract

No abstract available in PubMed .

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...