Jens K. Nørskov

TL;DR: In this article, a new approach, based on the effective medium theory of metallic cohesion, was proposed to study alloy phase stability, and the efficiency and applicability of the method is demonstrated by studying ordering in Cu-Au alloys.

TL;DR: In this paper, the authors used electronic structure calculations coupled with batch experiments to understand the interaction of methane (CH4) and water (H2O) with a common catalyst material, ruthenium, and found that when CH4 and H2O react with the Ru surface, the species will undergo rapid scrambling; interchanging most of the hydrogens with the surface before escaping as CH 4 and H 2O once again.

TL;DR: In this article, the authors investigated the hydrogen evolution reaction (HER) behaviors over 2D transition metal dichalcogenides (2D-TMDs) by combining density functional theory calculations with microkinetic modelling.

TL;DR: In this paper, the trends in binding energies of different reaction intermediates on transition metal complexes for homogeneous catalysis were investigated, and linear scaling relationships were established for linear scaling relationship.

TL;DR: In this article, it is shown that the trap strengths are determined mainly by the interstitial electron density, and any open structure in the lattice leads to a trap, with the vacancies and voids being the strongest traps.