Strontium titanate (SrTiO3) is one of the most promising photocatalysts for overall water splitting (OWS). Strains can be commonly introduced in SrTiO3 during the synthetic processes, for example, in pulsed laser deposition. However, the effect of the strains on the catalytic performance of OWS is still unclear to date. Herein, first-principles calculations were performed to evaluate the impact of biaxial strains applied in SrTiO3 (001) surface on the oxygen evolution reaction (OER), the bottleneck of OWS. It was found that the applied strains, especially the compressive strains, significantly affect the free energy changes for H2O dissociation and *OOH deprotonation of OER on SrTiO3 (001). More interestingly, the tensile strains reduce the surface energy and lower the OER overpotential through reducing the free energy change for the rate-determining step, i.e., the second step of OER (*OH deprotonation), while the compressive strains increase the surface energy and the OER overpotential. Consequently, it is probable to introduce the tensile strains in the synthetic process to enhance the OER performance on SrTiO3 (001) surface.
Strain effect on oxygen evolution reaction of the SrTiO3 (0 0 1) surface
Linyuan Wen, Mingtao Li, Jinwen Shi, Yingzhe Liu, Tao Yu, Maochang Liu, Zhaohui Zhou; Strain effect on oxygen evolution reaction of the SrTiO3 (0 0 1) surface. Appl. Phys. Lett. 6 September 2021; 119 (10): 101601. https://doi.org/10.1063/5.0061259
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