55 citations · 211 across the 7 of their papers we have counts for
7 papers
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…
Steam reforming on transition-metal carbides from density-functional theory
Aleksandra Vojvodic
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2) on early transition-metal carbides (TMC's) is performed by means of density-functional theory calculati…
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…