CNRS Researcher
Laboratoire de Chimie
ENS de Lyon, France
Main interests:
Modelling Solid/Liquid Interfaces
Developping Tools for Cluster Expansions
Improving the Description of Charged Surfaces
Rare Earth Elements in F-Apatite
In the context of the productive collaboration with Alain Manceau and financed by his ERC DEEP-SEE, our comprehensive work on trends of the incorporation of rare earth elements across the entire series of lanthanides is now available in ACS Earth Space Chem. Our investigation shows that the smaller Ca2 site is generally preferred, not because of its size, nor because of the different charge-balance interactions, but mostly because of its larger flexibility.
DFTB for organic molecules at the Pt/water interface
After a very long time of hard choices, trials, fitting and fiddling, I am very happy to announce that our work on the parametrization of DFTB for the reactivity of organic molecules at the Pt/water interface is finally published in JCTC. Congratulations to Qing who did most of the work!
Aromatic amines boost electrolysis
As a spin-off of the ANR Hykalin, we were invited to write this News and Views in Nature Energy piece on modified platinum catalysts for the alkaline hydrogen evolution reaction. Figure1
Sumit did a great job for the Figure and helping me with the text.
How does NiOOH look like under electro-oxidation conditions – and what dopants do?
I am very pleased to announce that the work by Tony and Laureline has been published in Electrochimica Acta. Our results show that substitution of Ni with other metals does not necessarily lead to the expected behavior: Stabilizing Ni(III) on the surface is quite difficult!
Ni3_surfaceMXenes as NO2 gas-sensor
After a lot of painful work on the experimental side and a slow publication process, I am very glad to announce that the collaboration with Angga Hermawan from BRIN (Indonesia) is finally published in Sensors and Actuators: B. Chemical is finally accessible. It has been great to work with Angga!
Probing the Electric Double-Layer Capacitance to Understand the Reaction Environment
It has been a great pleasure to collaborate once more with the group of Philippe Sautet on electrified interfaces. This time, we investigated the origin of changes in the double layer capacitance when adding organic molecules in the solution. You can find all the details, including the experimental work at the origin of this investigation, in our article published in ACS Appl. Mater. Interfaces.
Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper
Our article on the corrosion inhibition on copper surfaces has finally been published. It was a hard piece of work performed by two post-Docs as a fruit from our collaboration with TotalEnergies.
DFT2FEFFIT: Atomic structures to fit EXAFS
The article, published in Journal of Applied Crystallography reports the development and use of a tool to facilitate the fitting of EXAFS data. We optimize atomic arrangements at the DFT level of theory and input the resulting local structure to simulate EXAFS via the FEFF software and reaching convincing fits of experimental spectra.
CO2 reduction on MoS2
Akif has done amazing work in finalising a compelling manuscript on the use of MoS2 as a (photo)electro-cocatalysis for carbon dioxide reduction: The hydrogen coverage is intermediate to low under CO2 reduction potentials and the Mo- and S-edge have quite different reactivities, including for the CO2 adsorption. If you are interested in the reduction to CO and/or HCOOH, have a look at our J. Phys. Chem. C. paper
Hetero-structured Oxidation Catalyst
After a lot of work, the fruit of the collaboration between Do-Heyoung Kim from South Korea has finally been published in Small: We were interested in learning how a MnCo2O4.5 core, decorated by a Ni3S2 shell works as an electrocatalyst for water splitting or urea oxidation. It turns out that the working catalyst is composed of a few nanometers of surface Ni-oxides!
I am looking forward to further collaborations!