CNRS (National Centre for Scientific Research) is a government-funded research organisation under the administrative authority of the French Ministry in charge of research. As the largest fundamental research organisation in Europe, CNRS is involved in all fields of knowledge. CNRS is the largest fundamental research organization in Europe which deals with all fields of knowledge. CNRS is strongly involved in H2020 projects and is one of the main French beneficiaries with more than 1800 funded projects. CNRS is also HRS4R certified since February 10th, 2017. CNRS-ICGM (Institut Charles Gerhardt) involved in this proposal is a Joint Research Unit (JRU5253) between CNRS and Université Montpellier (156 permanent researchers) and is one of the world leaders in the development and applications of advanced molecular simulations to model the structure and predict diverse adsorption/separation properties of porous solids including zeolites and MOFs. The CNRS-LCS (Catalysis and Spectrochemistry Laboratory) involved in this project is a JRU (JRU6506) between CNRS, University of Caen Normandy (UNICAEN) and the Engineering School (ENSICAEN). Currently the LCS has 70 persons of which 18 permanent researchers (CNRS or university staff) and 36 Post-Doctoral and PhD’s. Two main themes are structured in LCS: (1) Porous materials: from preparation to advanced applications and (2) Catalysis for Energy and Chemistry.