Metal-doped and metal-supported two-dimensional materials are attracting a lot of interest as potentially active electrocatalysts for reduction and oxidation processes. Herein, computational electrochemistry is used to investigate and compare the performance of Cu-doped and Cu-supported pristine and defective h-BN systems for the electrocatalytic water oxidation reaction. Small Cu clusters (tetramers) trapped in the h-BN defective lattice on a Cu(111) support are found to be very active for the water oxidation reaction since such systems are characterized by a low overpotential and by a small energy cost for O₂ release from the catalyst.
Perilli, D., Selli, D., Liu, H., Di Valentin, C. (2019). Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN. Intervento presentato a: Graphene Week 2019, Helsinki, Finland.
Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN
Perilli, D.;Selli, D.;Liu, H.;Di Valentin, C.
2019
Abstract
Metal-doped and metal-supported two-dimensional materials are attracting a lot of interest as potentially active electrocatalysts for reduction and oxidation processes. Herein, computational electrochemistry is used to investigate and compare the performance of Cu-doped and Cu-supported pristine and defective h-BN systems for the electrocatalytic water oxidation reaction. Small Cu clusters (tetramers) trapped in the h-BN defective lattice on a Cu(111) support are found to be very active for the water oxidation reaction since such systems are characterized by a low overpotential and by a small energy cost for O₂ release from the catalyst.
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DanielePerilli_GrapheneWeek2019.pdf
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