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Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N

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posted on 2021-04-26, 08:14 authored by Zhenyun LanZhenyun Lan, Tejs VeggeTejs Vegge, Ivano Eligio CastelliIvano Eligio Castelli
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

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    DTU Energy

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    Keywords

    DFT calculation resultsOER activitiesCatalysis and Mechanisms of ReactionsComputational ChemistryElectrochemistry

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    CC BY 4.0

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