Rational Design of Materials’ Interfaces

Recently Published Results on Nature Communications
Mappa dell'energia di un'interfaccia  a base TiO2 e modello atomistico

The rational design of new materials is a driving force towards the energy transition. Composites are a very promising family of materials. They are systems made by the combination of two different materials sharing an interface. Quantum chemical calculations play an important role in this field, allowing to provide atomistic details on the structure, stability, and activity of the system, bridging macroscopic and atomic perspectives.

Simulations allow to predict the nature of an interface and therefore helping its optimization. A recent computational study by a researcher of the Department of Materials Science of University of Milano – Bicocca was devoted to the development of a method to rationally design materials’ interfaces.

In this study, Dr. Giovanni Di Liberto, a member of the Quantum Chemistry Lab (QCLab), developed a computational method in collaboration with the University of Barcelona to determine ab-initio the structure of interfaces between different materials.

The results of this research have been recently published on Nature Communications (Impact factor 17.694 - 2021 Journal Impact Factor, Journal Citation Reports (Clarivate Analytics, 2021)) in a communication entitled "An unconstrained approach to systematic structural and energetic screening of materials interfaces.