Jens K. Nørskov

TL;DR: In this article, the authors describe some recent advances in the methodology of using electronic structure calculations for materials design and discuss various strategies for approaching this problem and show how one strategy has led to the computational discovery of a promising catalytic metal alloy surface with high reactivity and low cost.

TL;DR: In this article, the authors examined the thermochemistry and kinetics of the partial oxidation of methanol to formaldehyde on silver surfaces using periodic density functional theory calculations employing the BEEF-vdW functional.

TL;DR: In this paper, the authors used density functional theory combined with microkinetic modeling to understand the methanol synthesis reaction mechanism on a model CoGa catalyst and found that the most active catalysts have up to 95% CO-free selectivity towards methanols and dimethyl ether during CO2 hydrogenation and are comparable in performance to a commercial CuZn catalyst.

TL;DR: In this article, the authors present a method for constructing multi-element Pourbaix diagrams which uses a pre-processing step to circumvent the most egregious computational bottleneck and make many-element pourbaix diagram computationally efficient.