Activities in Mof2h2:
UM will bring his background in molecular simulations to predict, understand and rationalize the catalytic performance of the MOFs. To this end, this partner will implement and develop a series of state-of-the-art theoretical tools based on quantum mechanical and classical models combined with machine learning algorithms, with the aim of assessing the characterization of the structural, opto-electronic, vibrational and thermodynamic properties of the MOF based materials and composites; thus being able to shed light on many physical processes underlying the process of catalysis, such the solvent adsorption/diffusion, photo carrier generation and dynamics, reaction mechanisms, material stability, interfacial charge transfer, etc; and to predict new promising MOF catalyst candidates based on reliable structure/property relationships.
CNRS-ICGM
CNRS-ICGM is a multidisciplinary research laboratory with five departments and nearly 500 staff. The ICGM contributes to the development of research in chemistry with the aim of developing and characterizing complex functional materials with a strong societal impact, particularly in the fields of health, environment and energy. In particular, the Porous and Hybrid Materials department of the ICGM possess a strong expertise in the design, development, characterization and modeling of porous materials and functional hybrid materials, up to the optimization of their interfaces and properties, particularly in adsorption and catalysis; and it involves the work of 30 permanent and 27 non-permanent researchers.
UM: Université de Montpellier
For the past 800 years, the Université de Montpellier (UM) has strived to address scientific and societal challenges. UM is a research-intensive university where education and research cover most of the Scientific and Technological fields. UM gathers around 50,000 students and 4800 staff members. Research at UM is structured into 72 laboratories most of which are in partnership with well-recognized French research organizations. UM has 16 technology platforms and services centers offering access to the state-of the-art research facilities. UM possess since 2015 the “HR Excellence in Research” award from the European Commission (EC) for its Human Resources Strategy for Research (HRS4R).