Publication: Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts
Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts
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Valles-Pardo, J. L., Guijt, M. C., Iannuzzi, M., Joya, K. S., de Groot, H. J. M., & Buda, F. (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1), 140–146. https://doi.org/10.1002/cphc.201100546
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Ab initio molecular dynamics simulations with an adaptive biasing potential are carried out to study the reaction path in mononuclear Ru catalysts for water oxidation of the type (Ar)Ru(X)(bpy)]+ with different aromatic ligands (Ar). The critical step of the O-O bond formation in the catalytic cycle starting from the (Ar)Ru(O)(bpy)]2+ intermediate is analyzed in detail. It is shown that an explicit inclusion of the solvent environment is essential for a realistic description of the reaction path. Clear evidence is presented for a conc
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- Valles-Pardo, Jose Luis
- Guijt, Marieke C
- Joya, Khurram S
- de Groot, Huub J M
- Buda, Francesco
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Citations
Valles-Pardo, J. L., Guijt, M. C., Iannuzzi, M., Joya, K. S., de Groot, H. J. M., & Buda, F. (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts. ChemPhysChem, 13(1), 140–146. https://doi.org/10.1002/cphc.201100546
