Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs

The stability of TiC surfaces in the environment with various carbon chemical potential and surface defects

“…Here, in line with the earlier reported works about WC [46,47], the μ C(bulk) is estimated in the diamond phase, which is only 0.025 eV/atom higher in formation enthalpy than the graphite phase. The heat of formation of TiC (∆H, with respect to the bulk Ti metal and diamond phase C) is calculated to be -1.76 eV, which is in good agreement with the reported value of -1.83 eV[33] and -1.92 eV [48].…”

Methanol Oxidation Reaction on α‐Tungsten Carbide Versus Platinum (1 1 1) Surfaces: A DFT Electrochemical Study

“…As a result, WC surfaces are always terminated either by W or C atomic layers. It is generally accepted that the terminations with W atoms are preferred to those with C atoms at medium carbon chemical potentials and that the prismatic surface (1 0 0) is more stable than the prismatic (0 1 −1 0) surface …”

A theoretical study of formaldehyde adsorption and decomposition on a WC (0001) surface

“…The calculated lattice parameters for the hexagonal WC bulk (a ¼ b ¼ 2.916Å, c ¼ 2.842Å) are almost consistent with the experimental values (a ¼ b ¼ 2.906Å, c ¼ 2.837Å), 34 suggesting that the calculations may provide 98% accuracy in describing the geometry structures. According to previous literatures, the most thermodynamically stable surface of WC material is the (0001) surface, 35,36 and hence the WC (0001) surface is modeled and its performance in HCHO sensing and elimination is investigated. The WC (0001) surface model as shown in Fig.…”