Transition metal carbides (TMCs) are produced by incorporating carbon atoms into the
interstitial sites of their parent metals, which typically include all 3d elements and 4d/5d …

Transition metal nitride and carbide have several similarities in their preparatory methods,
properties, and applications. Synthetic parameters have remained the main factors that …

Atom-probe tomography, transmission electron microscopy, X-ray diffraction and first-
principles calculations are employed to study:(i) compositional evolution of GPII zones and …

The high cost and limited supply of platinum (Pt) represent barriers to large-scale
commercial applications of several electrochemical devices that utilize Pt as electrocatalysts …

A detailed theoretical investigation of the interface binding characteristics of Cu (111)/WC
(0001) interfaces is studied by first-principles method. The calculation results of the physical …

A reactive interatomic potential based on an analytical bond-order scheme is developed for
the ternary system W–C–H. The model combines Brenner's hydrocarbon potential with …

The ground state properties of W–C binary compounds (h-WC, c-WC, α-W2C, β-W2C, γ-
W2C, ɛ-W2C) are studied in this paper by using first-principles calculations. Formation …

This research purposes to investigate the optimal atomic structure, work of adhesion,
electronic property and stability of polar Al/TiN (111) interfaces by density functional theory …

We present a comprehensive study of the bulk and surface properties of transition metal
carbides with rock salt structures and discuss their formation energies and electronic …

Computational searches for catalysts of the hydrogen evolution reaction commonly use the
hydrogen binding energy (HBE) as a predictor of catalytic activity. Accurate evaluation of the …