Publication date: 28th August 2024
Understanding the dynamics at catalyst-liquid interfaces is crucial for gaining insights into degradation/deterioration of catalysts and complex reaction such as the oxygen evolution reaction (OER). Notwithstanding LaTiO2N and BiVO4 are gaining attention as active photocatalysts for OER, a lot of questions are still elusive such as the identification of active catalytic surface sites, their catalytic properties as well as the organization of water at the catalyst-water interface. Spin-polarized density functional theory-based molecular dynamics (DFT-MD) enables extensive investigations of various catalytic systems, explicitly considering environmental factors such as solvents under ambient conditions. For instance, possible degradation mechanisms of LaTiO2N (100) surface have been investigated by DFT-MD. Notably, we identified the transfer of oxygen atoms from the sub-layer to the surface as a potential degradation process for LaTiO2N. The generated oxygen vacancy in the sublayer can potentially propagate into the bulk and break the lattice. For BiVO4 we investigated the desorption process of surface vanadium atoms from surface towards the solvent employing enhanced sampling techniques, which is powerful tool for the understanding of reaction mechanisms and calculation of free energy surfaces. Pourbaix diagrams have been calculated in order to understand the stable LaTiO2N and BiVO4 surface configuration at different electrochemical conditions. Preliminary catalytic activity of LaTiO2N and BiVO4 in catalyzing the OER have been elucidated by DFT-static calculations for free-energy change, obtaining a good agreement with the available experimental results. Our research has also focused on the implementation of grand-canonical-ensemble approaches in the CP2K simulation software. Testing and applications have been applied on LaTiO2N and BiVO4 systems as well.
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