Project C09

Ion Transport in 2D Polymer-Based Monolayers and Heterostructures

The project will develop and implement the computational methods for the explicit inclusion of nuclear quantum effects (NQE) and the construction of neural-network-based potentials within the CP2k program suite, which are then employed aiming to better understand the 2DP systems investigated. For this, these systems will be first modelled and a relationship with their functional properties such as the adsorption strength, electrical conductivity, catalytic activity and ion transport be established

Principal investigator

Prof. Dr. Thomas Kühne

Project status

The project has been granted since 07/2024.