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    Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes

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    Type
    Article
    Authors
    Tahini, Hassan A.
    Tan, Xin
    Zhou, Wei cc
    Zhu, Zhonghua
    Schwingenschlögl, Udo cc
    Smith, Sean C.
    KAUST Department
    Physical Sciences and Engineering (PSE) Division
    Date
    2017-01-12
    Permanent link to this record
    http://hdl.handle.net/10754/622693
    
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    Abstract
    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.
    Citation
    Tahini HA, Tan X, Zhou W, Zhu Z, Schwingenschlögl U, et al. (2017) Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes. Energy Storage Materials. Available: http://dx.doi.org/10.1016/j.ensm.2017.01.005.
    Sponsors
    This research was undertaken with the assistance of UNSW Australia SPF01 funding (SCS). We acknowledge generous allocations of supercomputing time at the Pawsey Supercomputing Centre via the Australian National Computational Merit Allocation Scheme (NCMAS project fr2) and the Energy and Resources Merit Allocation Scheme of the Pawsey Supercomputing Centre (project pawsey0111). Additional computational resources were provided by KAUST on the Shaheen II supercomputer.
    Publisher
    Elsevier BV
    Journal
    Energy Storage Materials
    ISSN
    2405-8297
    DOI
    10.1016/j.ensm.2017.01.005
    Additional Links
    http://www.sciencedirect.com/science/article/pii/S2405829716302264
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.ensm.2017.01.005
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division

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