Stephan N. Steinmann

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.

It is my great pleasure to announce the publication of the grand-canonical framework applied to the random phase approximation. Ziyang Wei from the group of Philippe Sautet did a terrific job in putting everything together and demonstrating the usefulness of this approach. Just check-out the manuscript in J. Phys. Chem. Letters. 

Congratulations to Nawras Abidi who won the best poster prize at the ISE Topical Meeting in Aachen. Well done and well deserved!

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.

Our very collaborative work on using generalized coordination numbers for understanding and designing active sites for alcohol dehydrogenation reactions has finally been published in J. Phys. Chem. C.