The work of Paul and Ruben on understanding the metal/water adlayers via energy decomposition analysis is now available online in JCP. Capturing the polarization energy is enough to retrieve the complex many-body physics!
The less ordered, densely packed √39×√39 ice-like structure is found to be most stable over noble metal (Pt, Pd, Ag, Au) (111) surfaces, closely followed by the similar √37×√37 adlayer, that is most stable over Cu(111).
Our theoretical elucidation of the electrochemical promotion of catalysis is now available in Electrochimica Acta.
It is a nice piece, resulting from the productive collaboration with the group of Elena Baranova at the University of Ottawa. It can be seen as a follow-up to the study of ethylene oxidation under EPOC conditions.
Nawras’ first article has been published, congratulations!
Revisiting the active sites at the MoS2/H2O interface via grand-canonical DFT
It is a neat little story about the influence of the electrochemical potential and the importance of not forgetting that the hydrogen evolution reaction occurs in water.
Compared to its predecessor, GAL17, the revisited force field is more general and available for ten noble metal water facets. The hard work of Paul Clabaut has lead to the possibility to simulate even alloy/water surfaces.
TOC2I feel very privileged to have been part of this beautiful, fundamental study about the organization of the electrode/electrolyte interface. The Xiamen group has done excellent work!
The hard work of Antton Curutchet and Tangui Le Bahers has paid out. The grand-canonical DFT study of the oxygen evolution reaction (OER) in alkaline solution over the CoOOH model catalyst has finally been published.
It is a great pleasure to announce my first publication with geologists. I am very grateful to them for the exciting work in which I had the chance to participate.
After a lot of hard work, the second article of Ruben has been published in the Journal of Chemical Physics. The scheme, called ASANN, provides robust coordination numbers for solid-liquid interfaces and metal (alloy) nano-particles and surfaces.
The picture below reports the cation distribution and coordination at a graphite electrode of about -2.5 V vs. SHE. ASANN resolves that Cs+ is partially desolvated at the interface, while Na+ is not.
Sarah’s first article, entitled “Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study” is now online. Congratulations!
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.