Our article on the implementation and the use of the linearized Poisson-Boltzmann Equation in VASPsol has finally been published online.
I am very greatful to all my co-authors and in particular to Richard Hennig for the co-authorship at a late stage of the manuscript.
After significant investments in terms of computations and time, our article on the estimation of free energies of adsorption on metal surfaces is finally online!
We all have worked hard to make it happen and I am very grateful to my co-authors for this!
Our joint theory-experiment work on EPOC is now online in Catalysis, Science & Technology.
The 70th annual ISE meeting in Durban (South Africa) has been a great conference.
Even though my invited presentation does not contain a lot of electrochemistry, the presented methods and challenges have spurred some discussion.
Our collaborative work on the pressure gap of methane thiol adsorption on Au(111) is online. The high-pressure (1 bar), high temperature (~400 K) STM work and its simulations have been a real challenge, but the joint interpretations have allowed to identify a phase transition upon increasing the pressure compared to the commonly observed low pressure structures.
Graph_Abstr9.pdf
The review “Theory-Guided Materials Design: Two-Dimensional MXenes in Electro- and Photocatalysis” is available online in Nanoscale Horizons. This has been a great start for our collaboration with Z.W. Seh from A*STAR.
Our comment “Theory and experiments join forces to characterize the electrocatalytic interface” on Goddard’s paper is now available in PNAS.
I am very grateful to my colleagues who trust me to represent them in the laboratory council of the “Laboratoire de chimie”.
Nawres Abidi just started her five months internship with me. She will work on the hydrogen evolution reaction over MoS2 catalysts in the context of the MoSHy project.
Mohamed Elsheref just started his M2 internship on modelling Lignin oxidation. It is his first experience in computational chemistry!