PhD Position
cotutelle France-Brazil

Modelling of Hydrogen Production and CO₂ Capture by Natural Amphibole Minerals

Keywords: Natural hydrogen; Decarbonization; Molecular modelling (DFT); Energy
transition; Geological H₂; Grunerite

Project Overview :

This PhD project explores an emerging and potentially transformative pathway for clean
energy: the natural production of hydrogen coupled with carbon dioxide capture by iron-
rich minerals. Recent discoveries suggest that certain geological systems can generate
hydrogen continuously and at low cost, while simultaneously trapping CO₂. Understanding
these processes at the molecular level could significantly contribute to the global energy
transition.
The project focuses on amphibole minerals—particularly grunerite—as reactive substrates
capable of producing H₂ through interactions with CO₂-bearing fluids in the Earth’s crust.
By combining computational chemistry and experimental geology, the research aims to
uncover the mechanisms governing hydrogen formation, transport, and storage in natural
environments.

Objectives
The PhD candidate will develop a multiscale model of natural hydrogen systems by i)
identifying atomic-scale mechanisms of H₂ production and CO₂ capture at mineral–gas
interfaces ii) linking molecular-level insights to macroscopic geological observations iii)
predicting reactivity in unexplored systems to guide geo-inspired material design

Methodology
The project integrates theoretical modelling and experimental characterization through
three main stages

1. 1. Molecular Modelling: Build bulk and surface models of grunerite, use periodic DensityFunctional Theory (DFT) to study reaction pathways, intermediates, and energy barriers;analyze thermodynamics and kinetics of H₂ formation and CO₂ adsorption/desorption
2. 2. Experimental Characterization: Analyze mineral samples from natural hydrogen sites in Brazil, apply techniques such as XRD, XRF, infrared spectroscopy, and optical microscopy
3. 3. Integrated Modelling: Combine computational and experimental data to construct acomprehensive model of hydrogen generation and storage in geological systems

Candidate Profile

• Master’s degree (or equivalent) in Chemistry, Physics, Materials Science, or Geosciences
• Strong background in computational chemistry (DFT) or solid-state physics, previous experience with materials modelling codes (VASP, CRYSTAL) is a plus. Basic programming skills (scripting) is required.
• Interest in interdisciplinary research bridging chemistry and geology
• Good communication skills and willingness to work in an international environment

Research Environment

The PhD project combines expertise in theoretical chemistry and geosciences. The
candidate will benefit from access to high-performance computing facilities (local and
national), advanced modelling software and scientific databases, experimental facilities for
mineral characterization, in a rich pluridisciplinary scientific environment.

This PhD project will be conducted as a cotutelle between France (Sorbonne Université) and
Brazil (Universidade Estadual do Norte Fluminense Darcy Ribeiro). A mobility period of 1
year in Brazil is mandatory. A 6-month secondment with IFPEN (France) may be planned
depending on the progress of the project.

Supervisors: Prof. Dr. M. Calatayud (MONARIS, Sorbonne Université, France), Dr. Corinne
Arrouvel (Universidade Rio de Janeiro, LENEP Universidade Estadual do Norte Fluminense
Darcy Ribeiro, Brazil).

The Thesis will be registered in Ecole Doctorale 388 (Sorbonne Université). A standard,
official French contract “contrat doctoral” will be established for 3 years (gross salary
~2300 EUR/month, social security, unemployement allowance after completion).

Recruitement process
Before 6th April 2026: candidates send their CV, motivation letter and academic track record
specifying in the subject “application for PhD position in modelling natural hydrogen” to

monica.calatayud@sorbonne-universite.fr and corinne.arrouvel@imq.macae.ufrj.br

8-10 April 2026: interview between pre-selected candidates and supervisors
20-24 April 2026: selected candidate uploads documents in the Sorbonne Universite site
6-26 May 2026: interview between candidate and Sorbonne Université doctoral schoo