Category: Publications

Mohammed Bin Jassar has worked hard during his PhD and a few months after his defence, I am happy to announce two publications of his: A perspective article in Advanced Functional Materials and a benchmarking Study in J. Phys. Chem. C. The latter discusses the use of semi-empirical methods for SEI related reactions and we have performed molecular dynamics simulations of the inorganic/organic interface of the SEI, demonstrating the high reactivity of Li₂O.

We are very happy to announce the publication of our article on the hydrogen evolution reaction over MoS3-type catalysts in ACS Catalysis.
Our computational study suggests that the reaction involves a proton transfer, prior to a two-electron reduction. This type of elementary steps is quite uncommon in heterogeneous catalysis.

Rare earth elements can be found incorporated in apatites. Here, we studied the prototypical incorporation of Ce in fluorapatite by high-energy-resolution fluorescence-detected extended X-ray absorption fine structure (HERFD-EXAFS) spectroscopy and DFT. Stay tuned: The corresponding project, coordinated by Alain Manceau, is just starting!

As a first article of the PhD work of Raphaël Rullan (mainly directed by Tangui Le Bahers), I am happy that the article on the collars of alexandrite and cordierite is now publicly available in J. Comput. Chem.

I am very happy to announce the publication of the collaborative work between uOttawa and ENS de Lyon on the redox behaviour of a Ni(N₂S₂) Complex in Chemistry – a European Journal. It is great to do some molecular chemistry once in a while!

Along the line of the GAL force field family and the simplified GLJ force field for oxide-organics interactions, we have developed the necessary force field for carboxylates (well, neutral carboxyls) on two low-energy Co-surfaces. You can read all about it in J. Chem. Phys. More to follow, when we will use this force field to study the diffusion of organic molecules through a surface film made up of carboxylated ligands.

Mohammed Bin Jassar, a CIFRE PhD student from Stellantis has done a great job in performing DFT computations and exploiting them subsequently in an on-lattice Kinetic Monte Carlo scheme. This beautiful collaboration with IFP Energies nouvelles is finally published in ACS Appl. Energy Mater..

Once again, the collaboration with Alain Manceau has been very fruitful. In our most recent publication in ACS Earth Space Chem., we have explored the mechanism of thallium oxidation over birnessite models via DFT.

After quite some time of conceiving the work, implementing it and writing up the story, we are finally there: The implementation of electrostatic embedding in VASP is published in ACS Applied Interfaces and available on gitlab.

Due to the hard and extensive work of Akif, we have finally managed to gain more insight into the surface state of metallic ruthenium in contact with water, have a look at the corresponding publication in J. Phys. Chem. Letters.