The project will be centred in the study of materials for their use in electrochemical transformations aimed at improving the CO2 reduction reaction. To this end, massive density functional theory models with ab initio molecular dynamics for materials under reaction conditions will be carried out and taking the most relevant ensembles to study the reactivity therein.
Keywords:
Density functional theory, modelling materials for energy, machine learning, reaction networks, electrochemical reduction of CO2
