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Modelling water splitting reactions at the electrochemical interface under operating conditions

CORDIS · observation · Publication date unknown

for the accurate modelling of semiconductors. With bismuth vanadate (BiVO₄) as our model system, in this project we will leverage recent advances in computational chemistry to (i) develop and apply machine learning interatomic potentials to simulate BiVO₄ in contact with explicit water and selected electrolytes, (ii) examine the impact of electrode potential on interfacial structure and electronic properties, and (iii) explore water oxidation pathways using enhanced sampling techniques. This project will advance the atomic-scale modelling of electrochemical interfaces in realistic conditions through an integrated simulation framework, and will provide valuable insights into interfacial structures, electronic properties, and reaction mechanisms, that will guide the design of efficient, stable photoelectrodes.

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recordType

award

status

SIGNED

region

EU

value

292118.88

unit

EUR