Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies (computational workflows)

doi:10.5281/zenodo.8183854

Published July 25, 2023 | Version v1

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Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies (computational workflows)

1. Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada

This archive contains VASP structure files (POSCAR), input parameters (INCAR), k-point file (KPOINTS), and output file (OUTCAR) used in the calculation of adsorption of murexide molecule at the Fe3O4 (001) surface. Two folders refer to the adsorbed and disorbed states. VASP version 5.4.4 patch level is used.

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structures.zip

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Created: July 26, 2023
Modified: July 26, 2023

Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies (computational workflows)

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Files

structures.zip

Files (14.7 MB)