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.

中文翻译：

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应变对 SrTiO3(0 0 1) 表面析氧反应的影响

钛酸锶（SrTiO ₃）是最有前途的全分解水（OWS）光催化剂之一。在合成过程中，例如在脉冲激光沉积中，通常会在 SrTiO ₃中引入应变。然而，迄今为止，菌株对 OWS 催化性能的影响仍不清楚。在此，进行第一性原理计算以评估施加在 SrTiO ₃ (001) 表面上的双轴应变对 OWS 瓶颈的析氧反应 (OER) 的影响。结果表明，施加的应变，尤其是压缩应变，显着影响SrTiO ₃上 OER 的H ₂ O 解离和 *OOH 去质子化的自由能变化(001)。更有趣的是，拉伸应变通过降低速率决定步骤的自由能变化来降低表面能并降低 OER 过电位，即 OER 的第二步（*OH 去质子化），而压缩应变增加表面能和OER 过电位。因此，有可能在合成过程中引入拉伸应变以提高 SrTiO ₃ (001) 表面的 OER 性能。