114 citations · 238 across the 6 of their papers we have counts for
6 papers
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…
From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto +1
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption a…
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…
Nature of Adsorption on TiC(111)
Carlo Ruberto, Bengt I. Lundqvist
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface…