Category: Publications

It is with great pleasure that I can finally announce the publication of our work on doping of MoS₂ in order to activate the basal plane for the hydrogen evolution reaction, HER. You can read all about this story in Electrochimica Acta. Great work, Nawras!

If you are more interested in the precise HER mechanism on sulfur vacancies of MoS₂, please have a look at our paper that just appeared in the International Journal of Hydrogen Energy. If we would have known that finding transition states for electrochemical steps is so timeconsuming, we might not have had the courage to start this work! – Thank you, Nawras, for going through with it!

We finally did it: The generalized coordination number dependent metal/water force field, GAL21, that has been developed over several years by Paul Clabaut, is finally published in J. Chem. Phys. and is available for use in CP2K!

Our collaboration with Carine Clavaguéra has led to a first publication in Phys. Chem. Chem. Phys. If you are interested in the interaction energy and the energy decomposition analysis of aromatic molecules on a small (32 atoms) gold nanoparticle, just check it out!

Together with Carine Michel we have published our Viewpoint in ACS Catalysis on how to gain atomistic insights into the solid/water interfaces, going from implicit solvent models to fully explicit interfacial simulations, passing by hybrid microsolvation approaches.

This comes just a couple of months after we finally published our extensive work on adsorption of ethanol at the alumina/water interface. Identifying the most stable adsorption mode has been much more challenging than we expected. Nevertheless, combining QM/MM, ab initio MD-based thermodynamic integration and meta dynamic simulations allowed us to identify the dissociated form as the most stable one.

After a very long reviewing process (with in the end only minor changes), I am very pleased to announce that the second article of Amit Sahu is finally published! If you are interested in the genesis of alumina supported MoS2 catalysts, check out the extensive computational work!

After quite some effort, the perspective on hight-throughput computations is finally online. Working with Zhi Wei Seh is always productive and Mohammed did a good job summarising the literature!

Our first article of 2022 is now available in Current Opinion in Electrochemistry: We discuss the atomistic modelling of the identification of (potential-dependent) activation energies in electrocatalysis. Nawras did a great job!

After some battling, we are very happy to present our work on interfacial force fields, now published in J. Phys. Chem. B: for near-chemisorption, as observed for Lewis-acid/Lewis-base interactions on metal oxides, the “standard” Lennard-Jones interactions should be supplemented with an attractive, anisotropic Gaussian attractive term in order to retrieve qualitatively correct results. 

After some tedious work on a somewhat ill-defined problem, we are happy to announce the publication of our manuscript on the stability of 2H-MoS₂ edges during the electrocatalytic hydrogen evolution reaction in acidic media in J. Chem. Phys. C. The main issue is how to determine the stability of a sulfided edge in the absence of a well-defined sulfur chemical potential? – Indeed, in contrast to typical catalytic applications of MoS₂, there is simply no sulfur reservoir under HER and, thus, each S that is released in the form of H₂S is irreversibly lost. Our investigation concludes that the Mo-edge is likely to exchange its surface sulfur by surface OH*. These sites remain active for HER. The S-edge, on the other hand, is expected to be more stable, but once it starts loosing its S atoms, the HER activity will drop, leading to deactivation phenomena.

We are very proud to announce that our paper describing the DockOnSurf package is now published in Journal of Chemical Information and Modeling.

The code is available on gitlab! And you can find its documentation on readthedocs.

If you have molecules to adsorb on a surface, this package is for you! – At least if you are using VASP or CP2K.