Tezsevin Ilker, van de Sanden Mauritius C M, Er Süleyman
DIFFER - Dutch Institute for Fundamental Energy Research, De Zaale 20, 5612 AJ Eindhoven, The Netherlands.
CCER - Center for Computational Energy Research, De Zaale 20, 5612 AJ Eindhoven, The Netherlands.
J Phys Chem Lett. 2021 May 6;12(17):4160-4165. doi: 10.1021/acs.jpclett.1c00827. Epub 2021 Apr 23.
It is a present-day challenge to design and develop oxygen-permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory calculations, oxygen vacancy formation energy, , data for a pool of all-inorganic ABO and AABO cubic perovskites is generated. Using data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated. Screening a total of 270 chemical compositions, 31 perovskites are identified as candidates with properties that are between those of state-of-the-art SOFC cathode and oxygen permeation components. In addition, an intuitive approach to estimate and ASR data of complex perovskites by using solely the easy-to-access data of simple perovskites is shown, which is expected to boost future explorations in the perovskite material search space for genuinely diverse energy applications.
设计和开发在低温下运行的透氧固体氧化物燃料电池（SOFC）电极和电解质材料是当今面临的一项挑战。在此，通过进行高通量密度泛函理论计算，生成了一系列全无机ABO和AABO立方钙钛矿的氧空位形成能数据。利用钙钛矿的数据，计算了与材料的氧还原反应活性和选择性氧离子传导率相关的面积比电阻（ASR）数据。在总共筛选的270种化学成分中，有31种钙钛矿被确定为具有介于现有SOFC阴极和氧渗透组件性能之间的特性的候选材料。此外，还展示了一种仅使用简单钙钛矿易于获取的数据来估计复杂钙钛矿的氧空位形成能和ASR数据的直观方法，这有望推动未来在钙钛矿材料搜索空间中针对真正多样化能源应用的探索。
