n-Butane Dehydrogenation over Vanadium Carbides: Correlating Catalytic and Electronic Properties

Synthesis, characterization and surface reactivity of tungsten carbide (WC) PVD films

“…Transition metal carbides also possess unique catalytic properties that are often similar to those of the Pt-group metals [2,6]. A large body of literature exists on the general similarity between the catalytic activity of transition metal carbides and those of Pt-group metals [3,[7][8][9][10][11][12][13].…”

Periodic DFT Study on the Adsorption and Catalytic Desulfurization of Thiophene over VC(001) and VN(001) via Hydrogenation and Direct Pathways

“…Such results indicate that the main HDS products (butanes and butenes 60 ) are formed via hydrogenation of the C 4 H 4 fragment; 30 The literature shows that the partially ionic character of V−C (V−N) bonds in vanadium carbides (nitrides) might somehow explain their selectivities in dehydrogenation reactions with C4 hydrocarbons. 12,16 Consequently, in our case, the formation of C 4 H 6 from the cleavage of 2,5-DHTh S−C bonds would be hampered because the formation of 2,5-DHTh would not be a straightforward event. Obviously, this is speculative, and more studies are needed to elucidate the effect of ring hydrogenation on the rise of bond-breaking energetic barriers.…”

Annealing Induced Saturation in Electron Concentration for V-Doped CdO

“…Finally, they saturate at~4 × 10 20 cm −3 , which can be understood through the amphoteric defect model. Figure 4 gives the simplified amphoteric defect model of CdO [16,17]. The formation energy for donor (acceptor) native defects increases (decreases) with the increasing Fermi level, such that formation of donor (acceptor) native defects is most favorable when the Fermi level is below (above) an energy level known as the Fermi-level stabilization energy (E FS ) [16,17], denoted as the white dashed line in Figure 4.…”

“…Figure 4 gives the simplified amphoteric defect model of CdO [16,17]. The formation energy for donor (acceptor) native defects increases (decreases) with the increasing Fermi level, such that formation of donor (acceptor) native defects is most favorable when the Fermi level is below (above) an energy level known as the Fermi-level stabilization energy (E FS ) [16,17], denoted as the white dashed line in Figure 4. This level makes the energy at which their character changes, from predominantly donor-like (valence band character) below E FS to predominantly acceptor-like (conduction band character) above the E FS [17].…”