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Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations

Title	Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations
Authors	Dr. Fabrizio Creazzo,Prof. Sandra Luber
Magazine	Chemistry (Weinheim an Der Bergstrasse, Germany)
Date	10/15/2021
DOI	10.1002/chem.202102356
Introduction	Despite RuO2's potential as an oxygen evolution reaction (OER) catalyst, understanding its catalytic properties remains challenging, hindering broader application. Experimental evidence shows that metal oxide corrosion and wettability can enhance OER activity by forming a hydrated surface layer. However, the interactions between surface wettability, interfacial water dynamics, and OER mechanisms on RuO2 are not fully understood. This study employs spin-polarised Density Functional Theory Molecular Dynamics (DFT-MD) simulations and metadynamics to analyse the RuO2-water interface, aiming to uncover the OER pathways and energy barriers. The research reveals a water-assisted OER mechanism that includes a critical proton-transfer step facilitated by the local water environment, offering insights for new catalyst designs in photochemical water oxidation.
Quote	Fabrizio Creazzo and Sandra Luber. Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT‐MD and Metadynamics Simulations. Chemistry. 2021. Vol. 27(68):17024-17037. DOI: 10.1002/chem.202102356
Element	Ruthenium (Ru)
Materials	Oxides

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