Bjørk Hammer

TL;DR: In this paper, a simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE), which improves the chemisorption energy of atoms and molecules on transition-metal surfaces.

TL;DR: In this paper, a simple surface reaction, the dissociation of H2 on the surface of gold and of three other metals (copper, nickel and platinum) that lie close to it in the periodic table, was studied.

TL;DR: The atomic simulation environment (ASE) provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

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 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).