208 citations · 922 across the 13 of their papers we have counts for
8 papers · 1 filter
Efficient Pourbaix diagrams of many-element compounds
Anjli Patel, Jens K. Nørskov, Kristin A. Persson +1
Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent year…
Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules
Michal Bajdich, Jens K. Nørskov, Aleksandra Vojvodic
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and Ba…
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow
Rahul Rao, Renu Sharma, Frank Abild-Pedersen +2
In order to accommodate an increasing demand for carbon nanotubes (CNTs) with desirable characteristics one has to understand the origin of helicity of their structures. Here, thro…
Electronic shell structure and chemisorption on gold nanoparticles
Ask Hjorth Larsen, Jesper Kleis, Kristian Sommer Thygesen +2
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared…
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces
D. J. Mowbray, J. I. Martinez, F. Calle-Vallejo +4
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 differe…