55 citations · 211 across the 7 of their papers we have counts for
6 papers · 1 filter
Surface Rearrangement and Evaporation Kinetics of Supported Gold Nanoparticle Catalysts
James P. Horwath, Colin Lehman-Chong, Aleksandra Vojvodic +1
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface site…
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…
Trends in bulk electron-structural features of early transition-metal carbides
Aleksandra Vojvodic, Carlo Ruberto
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trend…
Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-deri…
Nature of Chemisorption on Titanium Carbide and Nitride
Carlo Ruberto, Aleksandra Vojvodic, Bengt I. Lundqvist
Extensive density-functional calculations are performed to understand atomic chemisorption on the TiC(111) and TiN(111) surfaces, in particular the calculated pyramid-shaped trends…
Trends in Atomic Adsorption on Titanium Carbide and Nitride
Aleksandra Vojvodic, Carlo Ruberto, Bengt I. Lundqvist
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for t…