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.
No
abstract + poster
Scientifica
computational electrochemistry, DFT, water oxidation, hexagonal boron nitride
English
Graphene Week 2019
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.
Perilli, D; Selli, D; Liu, H; Di Valentin, C
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/263415
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