Sc and Nb dopants in SrCoO3 modulate electronic and vacancy structures for improved water splitting and SOFC cathodes

掺杂剂 材料科学 兴奋剂 空位缺陷 费米能级 离域电子 电子结构 化学物理 阴极 氧气 相(物质) 纳米技术 无机化学 计算化学 物理化学 结晶学 光电子学 电子 化学 物理 量子力学 有机化学
作者
Hassan A. Tahini,Xin Tan,Wei Zhou,Zhonghua Zhu,Udo Schwingenschlögl,Sean C. Smith
出处
期刊:Energy Storage Materials [Elsevier BV]
卷期号:9: 229-234 被引量:42
标识
DOI:10.1016/j.ensm.2017.01.005
摘要

SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz. 2015, 2, 495–501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials.
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