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

dataset

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

<div><i>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.</i></div><div><i><br></i></div>

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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Related Materials

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DOI - Is supplement to Theoretical Insight on Anion Ordering, Strain, and Doping 2 Engineering of the Oxygen Evolution Reaction in BaTaO2N

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Keywords

DFT calculation results OER activities Catalysis and Mechanisms of Reactions Computational Chemistry Electrochemistry

Licence

CC BY 4.0