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Tetragonal WO3 is important for catalytic reactions such as the hydration of ethylene, which is an alternativechoice to ethanol production by fermentation. However, very little is known about the structural and electronicproperties of the tetragonal WO3 surfaces with possible catalytic activity. In this work, the WO3 (001) surfacewas characterized by means of density-functional-theory computer simulations. The crystal unit cell parametersand the corresponding angles and bond distances were determined, and the density of states (DOS) for the bulkwas calculated. The band gap turned out to be 0.6 eV. Two (001) surface models were generated, one withoutoxygen atoms at the surface (model I) and the other with only one oxygen atom at the surface (model II). Forboth models, four converged layers of atoms and a vacuum of 14 A between neighboring slabs were used forthe calculations. Values of 135.01 and 40.55 meV/ A2 for the surface energies of models I and II, respectively,were obtained, showing that model II is more likely to represent the WO3 catalyst. The density of states (DOS)was calculated for each surface model, and both of them exhibited an energy gap close to zero.

Estudio computacional por DFT de la superficie (001) de WO3 tetragonal (P4/nmm)