The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Authors :

Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. Winther, Ivano E. Castelli, Karsten W. Jacobsen, Jan Rossmeisl

DOI :

10.60732/4db2a2e7 https://commons.datacite.org/doi.org/10.60732/4db2a2e7 https://doi.datacite.org/dois/10.60732%2F4db2a2e7 https://doi.org/10.60732/4db2a2e7 Cite as: Batchelor, T. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., and Rossmeisl, J. "JARVIS AGRA OH." ColabFit, 2023. https://doi.org/10.60732/4db2a2e7.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

877

Num. Atoms :

15,786

Downloads :

Calculated Property Types :

adsorption_energy energy

Elements :

H (5.56%) Ir (18.15%) O (5.56%) Pd (17.45%) Pt (17.69%) Rh (18.59%) Ru (17.02%)

Methods :

DFT-rPBE

Software :

GPAW

Publication Link :

https://doi.org/10.1016/j.joule.2018.12.015

Data Source Link :

https://figshare.com/ndownloader/files/41923284

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