Computational materials sciences for efficient water splitting with nanocrystals from abundant elements (2019 - 2022)

COST Action CA18234

Project coordinator: Prof. E.A. Kotomin

COST action goal ir to predict ways to increase  efficiency of renewable energy converting devices, first of all,  water splitting with electrochemical cells based on nano-scaled oxides. Main effort will be devoted to integrating and combining different theoretical methods toward a multi-scale approach. The ultimate central challenge will be to generate a multiscale modelling platform that will be used world-wide for conducting state-of-the-art multi-scale property prediction of materials. This Action intends to focus on bridging the knowledge gaps between different theoretical methods and computer codes in order to facilitate the discovery of novel materials for energy conversion.

Latvian team will perform large scale computer simulations of different nano-materials based on ABO3 perovskites and complex oxides, modelling of water splitting and intermediate products, estimate of process efficiency dependent on the polarity and composition.