Water interaction with B-site (B = Al, Zr, Nb, and W) doped SrFeO<sub>3−<i>δ</i></sub>-based perovskite surfaces for thermochemical water splitting applications
Sha Chen, Hongwei Cheng, Yanbo Liu, Xiaolu Xiong, Qiangchao Sun, Qian Xu, Xionggang Lu, Shenggang Li
Abstract
First principles calculations predicted metal dopants and surface oxygen vacancies in SrFeO 3− δ -based perovskites to benefit H 2 O dissociation and H 2 formation.
Topics & Concepts
DopantOxygenEndothermic processPerovskite (structure)DopingDensity functional theoryMetalAdsorptionMaterials scienceVacancy defectInorganic chemistryChemistryChemical physicsPhysical chemistryCrystallographyComputational chemistryMetallurgyOrganic chemistryOptoelectronicsChemical Looping and Thermochemical ProcessesElectronic and Structural Properties of OxidesAdvancements in Solid Oxide Fuel Cells