As a first attempt
to understand the role of tungsten carbide (W
x
C) surfaces as a support of single-atom platinum-based
catalysts, the adsorption properties of Pt on W
x
C(100) surfaces and its impact on O2 dissociation
are investigated using first-principle DFT calculations. Pt adsorptions
on the dominant low-index W
x
C surfaces
are found to be stable on various adsorption sites. The adsorbed Pt
atoms are unlikely to diffuse into the bulk and, in general, resistant
to bulk-like clustering. A correlation between the adsorption energies
and the surface energies is observed; that is, the stronger adsorption
of Pt atoms on the surfaces, the lower the surface energies of the
Pt/W
x
C(100) systems. This leads to the
further downshift of d-band center of the surface slabs. From the
stability of Pt atoms on different W
x
C
low-index surfaces, it is conclusive that W
x
C(100) surfaces are effective supports for single-atom platinum
catalysts. Preliminary DFT results of O2 dissociation on
single-atom Pt–W
x
C(100) system
show the generation of new interface sites that thermodynamically
favor oxygen dissociation, even at high coverage.