Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N.zip (11.46 MB)
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Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N

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The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA which is an open access program and can be downloaded online https://jp-minerals.org/vesta/en/. The related calculated total energy and input set parameters could be seen in the OUTCAR files.

Funding

The Velux Foundations for financial support through the research center V-Sustain (grant #9455)

The China Scholarship 419 Council (CSC)

The Department of 422 Energy Conversion and Storage, Technical University of 423 Denmark, through the Special Competence Initiative “Auton- 424 omous Materials Discovery

History

Related publications (DOI or link to DTU Orbit, DTU Findit)