Bendaoudi L, Ouahrani T, Daouli A, Rerbal B, Boufatah R M, Morales-García Á, Franco R, Bedrane Z, Badawi M, Errandonea D
Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, Université de Tlemcen 13000, Algeria.
École supérieure en sciences appliquées, ESSA-Tlemcen, BB 165 RP Bel Horizon, Tlemcen 13000, Algeria.
Dalton Trans. 2023 Aug 29;52(34):11965-11980. doi: 10.1039/d3dt01478a.
First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO oxide. Our results show that PbTiO has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO structures does not make it a potential electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO surface induces moderate adsorption energies, making the reduced PbTiO suitable for hydrogen evolution reaction processes.
基于密度泛函理论的第一性原理计算已被用于研究双轴应变和氧空位对PbTiO氧化物的电子、光催化和电催化性能的影响。我们的结果表明，PbTiO具有高激子结合能和能带隙，且能带隙可通过不同的应变状态轻松调节。从反应活性的角度来看，在原始和应变的PbTiO结构中氢原子的高放热吸附使其不适合作为析氢反应的潜在电催化剂。幸运的是，PbTiO表面氧空位的存在诱导了适度的吸附能，使得还原后的PbTiO适合析氢反应过程。
