Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces
arXiv:cond-mat/0604551 · doi:10.1016/j.ssc.2006.08.054
Abstract
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-derived SR's deep in the upper valence band and (ii) for adatoms in periods 1-3, pyramidic trends in atomic adsorption energies, peaking at oxygen (9 eV). A concerted-coupling model, where adatom states couple to both kinds of SR's in a concerted way, describes the adsorption. The chemisorption versatility and the general nature of the model indicate ramifications and predictive abilities in, e.g., growth and catalysis.
arXiv comment5 pages, 4 figures, submitted to Physical Review Letters (2006)
References in corpus (2)
Cited by in corpus (4)
- From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
- Trends in bulk electron-structural features of early transition-metal carbides
- Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: A trend study of surface electronic factors
- Steam reforming on transition-metal carbides from density-functional theory