Technical University of Denmark
Browse
Theoretical Insight on Anion Ordering, Strain and Doping Engineering on the Oxygen Evolution Reaction in BaTaO2N.zip (11.46 MB)
Download file

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

Download (11.46 MB)
dataset
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

History

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

Usage metrics

    DTU EnergyDTU Energy

    Categories

    Keywords

    DFT calculation resultsOER activitiesCatalysis and Mechanisms of ReactionsComputational ChemistryElectrochemistry

    Licence

    CC BY 4.0

    Exports