Electronic structure and catalytic behavior of tungsten carbides

The electronic structure of tungsten carbide was investigated by EHMO semiempirical method. The most stable structure of the carbide was predicted on the basis of binding energy calculations. The W-C bonding is covalent in nature with some charge transfer from the W to the C atoms. The increase in the occupancy of the d shell of the W atoms and the position of the Fermi level may account for the platinum-like catalytic behavior of tungsten carbide.