Today, the development of more efficient, low-cost and environmentally friendly materials is essential for energy and environmental applications. We propose a rational and efficient approach to achieving this goal, based on realistic modelling of materials interacting with their environment using innovative digital tools coupled with high computing power. The team of researchers at LPCT and IJL (University of Lorraine and CNRS) brings together a set of unique skills to understand the phenomena involved on atomic and molecular scales, and on the other hand predict the properties — catalytic, electronic, surface — of the materials in question. Thus, a reasoned development of new formulations of materials can be offered to the experimenters, effectively reducing the experimental cost. The ERDF COMETE project targets several major environmental applications, a non-exhaustive list of which includes diesel smoke control, biofuel production and photovoltaic technology. Many types of potentially innovative materials are envisaged, from oxides to complex intermetallics. This project also aims to create a high-level material modelling competence centre in Lorraine to increase the region’s visibility in the field of materials and energy.