Understanding the Water Splitting Mechanism on WO₃(001)—A Theoretical Approach
2019
Teusch, Thomas | Klüner, Thorsten
In this work we use different theoretical approaches to investigate the mechanism of water splitting on (001)-WO₃. Using an LCAO approach with periodic boundary conditions, hybrid DFT functionals, and a triple-ζ basis set, the (001)-surface of WO₃ is modeled, and the adsorption of different species occurring in the reaction cycle is analyzed. Counterpoise corrected adsorption energies and Gibbs free energies are obtained. The Computational Hydrogen Electrode model is subsequently used to investigate the influence of external potentials. Finally, we present the results of microkinetic studies on this complex system.
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