1. Ktisis Cyprus University of Technology

Computational materials sciences for efficient water splitting with nanocrystals from abundant elements

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Primary Data

cost-action-18234.png picture
Project title
Computational materials sciences for efficient water splitting with nanocrystals from abundant elements
Code
CA18234
Start date
01-04-2020
Expected Completion
31-12-2024
 
Co-Investigator(s)
Funding Program
Horizon 2020
Project website

Description

Abstract
Modern society in Europe needs a source of energy that is generated without harming the environment.
The efficiency of renewable energy converting devices such as water splitting with electrochemical cells based on nano-scaled oxides relies on a sensible choice of material components. However, larger scale material and device properties such as interface segregation, grain boundary movement, ionic diffusion through porous materials, and mechanical loading also strongly impact performance, making the theoretical simulation of realistic devices a challenging multi-scale problem. Although the scientific community has developed expertise in the individual modelling fields, much less effort has been devoted to integrating and combining the scales 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.
 
Keyword(s)
Density Functional Theory
Water splitting
Computational materials science
Energy conversion