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Electronic structure and catalytic behavior of tungsten carbides
Author(s) -
Qin DaiYi,
Fan KangNian,
Gao Zi
Publication year - 1991
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19910090201
Subject(s) - chemistry , tungsten , carbide , tungsten carbide , covalent bond , electronic structure , catalysis , fermi level , tungsten compounds , platinum , chemical physics , computational chemistry , crystallography , atomic physics , organic chemistry , electron , physics , quantum mechanics
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.