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Dataset from J. Am. Chem. Soc. paper: Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Year: 2023

Type: dataset

Abstract: Dataset of the article "Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane" accepted in J. Am. Chem. Soc. - armchair.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) searches of the restructured armchair edge of h-BN. - zigzag.db: The ASE database of all unique surface states from the GCGA searches of the restructured zigzag edge of h-BN. Other key info such as DFT-calculated energies and magnetic moments are included in the metadata of each entry in the ASE databases. GCGA searches are performed using the workflow in the GOCIA package (https://github.com/zishengz/gocia)

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.8187512

Authors: Zhang, Zisheng, Hermans, Ive, Alexandrova, Anastassia N.

Institutions: University of California, Los Angeles, University of Wisconsin–Madison

Language: English

Topic: Catalysis and Oxidation Reactions

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4394057370

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