Jens K. Nørskov

TL;DR: In this article, the interaction of hydrogen with defects in metals is reviewed, with the main emphasis on ion-implantation studies, and experimental results for trap-binding enthalpies of hydrogen to defects (such as vacancies, interstitials, dislocations, and bubbles/voids) are discussed, as is the lattice location of hydrogen trapped to these defects (mainly vacancies) as obtained by the channeling technique.

TL;DR: In this article, the authors use density functional theory (DFT) calculations in conjunction with mean-field microkinetic modeling to study the rate of NH3 synthesis on model active sites that require the singly coordinated dissociative adsorption of N atoms onto transition metal atoms.

TL;DR: DFT calculations for N2 dissociation on stepped face-centred cubic (211) surface slabs suggest that the manifestation of BEP relations for surface reactions is a general electronic structure effect, and that geometric effects are responsible for the scatter which is normally observed around the BEP line.

TL;DR: In this paper, the authors demonstrate a method for screening transition metal and metal alloy catalysts based on their predicted rates and stabilities for a given catalytic reaction, which can be applied to a wide range of catalytic reactions.