Heine Anton Hansen

TL;DR: In this article, a large database of HO* and HOO* adsorption energies on oxide surfaces was used to analyze the reaction free energy diagrams of all the oxides in a general way.

TL;DR: A new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y, identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt.

TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.

TL;DR: A model based on density functional theory calculations is developed to describe trends in catalytic activity for CO2 electroreduction to CO in terms of the adsorption energy of the reaction intermediates, CO and COOH and shows that the strong scaling between adsorbed CO and adsorbates on metal surfaces is responsible for the persistent overpotential.

TL;DR: P pH dependent stability offers an explanation for the possible use of Ag in alkaline fuel cell cathodes as pH is increased, and self-consistency is obtained in the sense that the surface is stable under the potential at which that particular surface can perform ORR.