M/F: PhD:" Ab initio modeling the electrochemical reduction of N2 into green ammonia for energy conversion and storage"

Job Description

Thesis Subject

Understanding the intricate interplay among reactants, electrolytes, and electrocatalysts in the realm of electrocatalysis is of paramount importance for steering society away from fossil fuels towards more energy-efficient and environmentally friendly processes. Nevertheless, the precise mechanisms by which electrocatalysts operate at the atomic level remains incompletely understood, in particular when dealing with weakly reactive reactant molecule.

Nitrogen reduction into ammonia (NH3) emerges as a pivotal player in the future energy landscape due to its capacity for direct energy generation and its potential to decompose into dihydrogen.1 Notably, liquefied NH3 boasts a hydrogen content 50% higher by volume than liquid H2, offering compelling advantages in terms of storage, transportation, and handling. Furthermore, ammonia plays a crucial role in world food production as a key component in fertilizer formulations. As a rich source of nitrogen, ammonia enhances soil fertility, promoting robust plant growth and higher crop yields. This critical input is instrumental in sustaining global agriculture, ensuring the production of an ample and diverse food supply to meet the nutritional needs of the global population. However, for NH3 to fulfill its role as a green energy carrier and main source for fertilizers, its industrial production must circumvent the consumption of H2 and the generation of CO2.
An alternative approach involves the direct electrochemical N2 reduction to produce ammonia (e-NRR): N2 + 6H+ + 6e‒ → 2NH3. Nevertheless, achieving the delicate balance between activity (high current density) and selectivity (prevention of proton recombination into H2 by hydrogen evolution reaction (HER: 2H+ + 2e‒ → H2)) has been difficult because e-NRR and HER have close standard redox potentials (E°(N2/NH3) = 0.06 V vs RHE while E°(H+/H2) = 0 V vs RHE, RHE: reversible hydrogen electrode).
This project aims at developing theoretical methodologies to elucidate the complex operating mechanisms of electrocatalysts during the electrochemical conversion of atmospheric N2 to high-value ammonia. We will particularly study how the position of the active site in the electrode-electrolyte interface (outside the double layer, inside the double layer or on the electrode) significantly affects the electrocatalytic functions and determines the structure-activity relationships of molecular catalysts (metal-phthalocyanines) based electrochemical interfaces. The goal is to elucidate the precise mechanisms by which electrocatalysts operate at the atomic in particular when dealing with weakly reactive molecule.

The selected PhD student will be trained in advanced quantum modeling approaches including electrochemical environment, solvent and temperature effects1,2,3, advanced ab initio spectroscopic modeling and she/he will apply them to electrocatalyst used to investigate the NRR and more generally energy materials.


This PhD will provide all the necessary tools required for starting an academic or industrial career in the field of energy material modeling. She/He will join the French ANR Confront consortium and have strong contacts with experimental partners to link theoretical results with experiments

Your Work Environment

The Theoretical Physical Chemistry & Modeling Department (DCPM) of the ICGM brings together diverse methodological and applied expertise in quantum chemistry, non-adiabatic quantum dynamics, and classical and ab initio molecular dynamics. Its core mission is to develop and refine fundamental models and cutting-edge theoretical chemistry methods to better elucidate the relationships between structure and physico-chemical properties in complex systems—ranging from molecular assemblies to periodic solids, including nanoparticles and interfaces.

Constraints and risks

Restricted Access Laboratory

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

The research professions