About us
Espace utilisateur
INSTN offers more than 40 diplomas from operator level to post-graduate degree level. 30% of our students are international students.
Professionnal development
Professionnal development
Find a training course
INSTN delivers off-the-self or tailor-made training courses to support the operational excellence of your talents.
Human capital solutions
At INSTN, we are committed to providing our partners with the best human capital solutions to develop and deliver safe & sustainable projects.
Home   /   Thesis   /   Predicting new catalysts for fixing dinitrogen

Predicting new catalysts for fixing dinitrogen

Chemistry Condensed matter physics, chemistry & nanosciences Physical chemistry and electrochemistry


New chemical approaches for conversion of N2 to NH3, as an alternative to the energy- and CO2-intensive Haber-Bosch process, are of high interest for improved fertilizer production and the potential of NH3 as a zero-carbon fuel. Catalytic N2 fixation, however, is an extremely difficult reaction with few successes. Previous attempts show low turnover rates, insufficient selectivity or too negative potentials required. A breakthrough in molecular N2 fixation was recently described (J. C. Peters and co. Nature, 2022). By combining coupled proton-electron transfer mediator, CPET, with simple Fe/Mo/W complexes in solution, selective catalysis was demonstrated (-1.2 V vs. Fc0/+). This proof-of-principle experiment implicates CPET mediation as a general N2 fixation strategy when combined with N2-binding metal complexes. However, design principles for improving catalytic N2 fixation activity under CPET conditions are not known. We propose here a multiscale simulation strategy to uncover these catalyst design principles and aid synthetic efforts. Our previous expertise in studying biological N2 fixation, multiscale modelling of redox processes and high-level calculations of redox mediators will be of benefit in this project.


Institut de Recherche Interdisciplinaire de Grenoble
Chimie et Biologie des Métaux
Université Grenoble Alpes
Top envelopegraduation-hatlicensebookuserusersmap-markercalendar-fullbubblecrossmenuarrow-down