Influence of strain effect and TiO2(h k l) on the structural and electronic properties of Pt(1 1 1)/TiO2(h k l) interfaces

The Pt( 1 1 1 )/TiO 2 ( h k l ) interface exhibits potential for applications in photocatalysis and photoelectrocatalysis , which have been extensively studied. However, the influence of the strain effects and TiO 2 ( h k l ) phase on this interface remains a considerable subject for discussion and comprehension. In this context, we studied Pt( 1 1 1 )/TiO 2 ( h k l ) interfaces through a combination of experimental and theoretical approaches. The Pt( 1 1 1 )/TiO 2 ( h k l ) interfaces were characterized by X-ray diffraction (XRD) using Rietveld refinement , which revealed different planes for each phase, including TiO 2 (1 0 1), TiO 2 (0 0 1), and Pt(1 1 1). In the refinement phase, deformation was analyzed in terms of microstrain (μstrain), showing that the TiO 2 phase undergoes greater deformation than the Pt phase. This is evidenced by the relationship μ strain TiO2 > μ strain Pt and the bulk modulus ( B 0 ), where B 0−Pt > B 0−TiO2 . Therefore, the strain along the Pt( 1 1 1 )/TiO 2 ( h k l ) interface can be induced by the Pt phase. The electronic properties of the Pt( 1 1 1 )/TiO 2 ( h k l ) interface were carried out using Density Functional Theory (DFT)/Plane waves calculations. The projected density of states (PDOS) of the Pt( 1 1 1 )/TiO 2 ( h k l ) interface showed a new state between the valence and conduction bands , with the dominant contribution arising from the Pt – 5 d state. The d -band behavior further demonstrated that the Pt( 1 1 1 )/TiO 2 ( 0 0 1 ) interface exhibits antibonding states below the Fermi energy, while the Pt( 1 1 1 )/TiO 2 ( 1 0 1 ) interface shows antibonding states above the Fermi energy. We suggest that the Pt( 1 1 1 )/TiO 2 ( 1 0 1 ) interface exhibits more favorable properties for (photo)catalysis than the Pt( 1 1 1 )/TiO 2 ( 0 0 1 ) interface, due to enhanced electronic properties resulting from strain effects at the Pt( 1 1 1 )/TiO 2 ( h k l ) interface and the distinctive behavior of the d -band. Consequently, future studies should focus on the strain effects and electronic properties of the Pt( 1 1 1 )/TiO 2 ( h k l ) interface to optimize its photocatalytic and photoelectrocatalytic applications.