Today, the development of more efficient, low-cost and environmentally friendly materials is an essential challenge for our society. To achieve this ambitious objective, we propose an innovative strategy combining (i) cutting-edge methodological developments, (ii) high performance modelling approaches, and (iii) original experimental activities. The team of researchers from LPCT, IJL and LRGP (CNRS Mixed Research Units and University of Lorraine) brings together a unique set of skills to understand the phenomena involved at the atomic and molecular scales, and on the other hand predict the properties — catalytic, electronic, surface — of the materials in question. The ERDF COMETE project targets several major environmental applications, including a non-exhaustive list of pollutant capture, biofuel production, photovoltaic and photocatalysis. Many types of potentially innovative materials are envisaged, from oxides to complex intermetallic to porous materials. 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.