Jens K. Nørskov

TL;DR: In this paper, the surface reactivity of doped rutile M-TiO2 (110) was investigated using density functional theory (DFT) and Hubbard-U corrected DFT calculations.

TL;DR: An O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from low-density liquid water, as extrapolated from experiments, reproduces near-quantitatively the experimental O- O PCF for ambient water, suggesting the possibility that the new functionals may be reliable and that instead larger-scale simulations in the NPT ensemble could resolve the apparent discrepancy with the measured PCF.

TL;DR: In this paper, the formation energies for the different charge states of Li, O and O2 vacancies in Li2O2 have been investigated and it is shown that the +1 and 0 charge states induce considerable scattering for tunneling holes.

TL;DR: In this paper, the size dependence of phase separation in small bimetallic solid clusters is investigated using Monte Carlo simulations, and the interatomic interactions are described approximately using the effective medium theory.

TL;DR: In this article, a database of 10 surface barrier heights for dissociation of small molecules, SBH10, based on carefully chosen references from molecular beam scattering, laser assisted associative desorption, and thermal experiments is presented.