Jens K. Nørskov

TL;DR: Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to fuels as mentioned in this paper, which may lead to new energy sources.

TL;DR: The application of density functional theory to calculate adsorption properties, reaction pathways, and activation energies for surface chemical reactions is reviewed in this article, with particular emphasis on developing concepts that can be used to understand and predict variations in reactivity from one transition metal to the next or the effects of alloying, surface structure, and adsorbate-adsorbate interactions on the reactivity.

TL;DR: In this paper, density functional theory (DFT) calculations are performed to analyze the electrochemical water-splitting process producing molecular oxygen (O 2 ) and hydrogen (H 2 ).

TL;DR: A broad and historical view of different aspects and their complex interplay in CO2R catalysis on Cu is taken, with the purpose of providing new insights, critical evaluations, and guidance to the field with regard to research directions and best practices.

TL;DR: In this article, the authors present a consistent picture of some key physical properties determining the reactivity of metal and alloy surfaces, and suggest that trends in reactivities can be understood in terms of the hybridization energy between the bonding and anti-bonding adsorbate states and the metal d-bands (when present).