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DFT studies of H adsorption on extended MoS2 surfaces completed

27.11.2017

The CritCat researchers have completed two research articles in view of obtaining a comprehensive picture of H adsorption in extended MoS2 surfaces and edges. The first article Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage concentrated on H coverage effect on the basal plane and on the six differently sulfur-terminated edges. It also elucidated the role of vacancies and divacancies on the basal plane as catalytically active sites.

The second article Hydrogen adsorption on doped MoS2 nanostructures analyzed the effect of transition metal doping on the basal plane and on the edges in terms structural relaxations, doping probabilities and H adsorption characteristics. The articles contribute to CritCat's theoretical analysis of the hydrogen evolution reaction in novel catalysts and provide data for further machine learning developments.


Participation in 53rd Symposium on Theoretical Chemistry, 21.-25.8. Basel

CritCat member Mikko Hakala attended the theoretical chemistry symposium in Basel, Switzerland. The specific theme of the symposium this year is "Big Data in Chemistry: From Molecular Structure to Condensed Phase Dynamics". Dr. Hakala gave a contributed talk with the title "Hydrogen adsorption on MoS2 nanostructures for electrochemical applications".

Succesfull participation in 22nd meeting of the Portuguese Electrochemical Society


Two CritCat members from INL, Lifeng Liu and and Junyuan Xu attended the 22nd meeting of the Portuguese Electrochemical Society, June 19-22, 2017, Azores, Portugal. They gave speeches on topics "The oxygen evolution reaction catalyzed by transition metal phosphides: what are true catalytically active sites" and "Ruthenium – Cobalt Phosphide Hybrid Electrocatalysts with Superior Electrochemical Hydrogen Evolution Performance". Lifeng Liu's talk was a Keynote Lecture and Junyuan Xu was awarded the Best poster prize.


Articles by the CritCat partners