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Updated: Apr 16, 2026

Solar-Driven Electrochemical Green Fuel Production from CO2 and Water Using Ti3C2Tx MXene-Supported CuZn and NiCo Catalysts
Published on: November 7, 2025
Synergy between TiO2 and Co(x)O(y) sites in electrocatalytic water decomposition
Bartłomiej M Szyja1, Rutger A van Santen
1Institute for Solid State Theory, Univerity of Munster, Wilhelm Klemm Str. 10, 48149 Munster, Germany. b.m.szyja@wwu.de.
Abstract:
A computational study of the cooperative effect of a small four-atom Co oxide cluster supported on the TiO2 anatase (100) surface in the electrochemical water splitting reaction is presented. The results have been obtained including explicit solvent water molecules by means of Car-Parrinello MD simulations. Reaction steps in the catalytic cycle determined involve the formation of TiO2 surface hydroxyl groups as well as elementary reaction steps on the Co oxide cluster. Essential is the observation of O-O bond formation at the inter-phase of Co oxide particles and the TiO2 support.
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