RECOMMENDED README FILE FOR DIGITAL.CSIC DATASETS




GENERAL INFORMATION

1. Title of Dataset: Supporting information A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction reactions and zinc-air battery performance


2. Authors: He, Ren; Yang, Linlin; Zhang, Yu; Wang, Xiang; Lee, Seung-Ho; Zhang, Ting; Li, Lingxiao; Liang, Zhifu; Chen, Jingwei; Li, Junshan; Ostovari Moghaddam, Ahmad; Llorca, Jordi; Ibáñez, Maria; Arbiol, Jordi; Xu, Ying; Cabot, Andreu


3. Date of data collection: N/A


4. Date of data publication on repository: 2023-03


5. Geographic location of data collection <latitude, longitude, or city/region, Country, continent as appropriate>: N/A


6. Information about funding sources that supported the collection of the data (including research project reference/acronym): N/A


7. Recommended citation for this dataset: He, Ren; Yang, Linlin; Zhang, Yu; Wang, Xiang; Lee, Seung-Ho; Zhang, Ting; Li, Lingxiao; Liang, Zhifu; Chen, Jingwei; Li, Junshan; Ostovari Moghaddam, Ahmad; Llorca, Jordi; Ibáñez, Maria; Arbiol, Jordi; Xu, Ying; Cabot, Andreu; 2023; Supporting information A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction reactions and zinc-air battery performance [Dataset]; Elsevier; https://doi.org/10.1016/j.ensm.2023.03.022




SHARING/ACCESS/CONTEXT INFORMATION

1. Usage Licenses/restrictions placed on the data (please indicate if different data files have different usage license): N/A


2. Links to publications/other research outputs that cite the data: N/A


3. Links to publications/other research outputs that use the data: He, Ren; Yang, Linlin; Zhang, Yu; Wang, Xiang; Lee, Seung-Ho; Zhang, Ting; Li, Lingxiao; Liang, Zhifu; Chen, Jingwei; Li, Junshan; Ostovari Moghaddam, Ahmad; Llorca, Jordi; Ibáñez, Maria; Arbiol, Jordi; Xu, Ying; Cabot, Andreu. A CrMnFeCoNi high entropy alloy boosting oxygen evolution/reduction reactions and zinc-air battery performance. https://doi.org/10.1016/j.ensm.2023.03.022. http://hdl.handle.net/10261/336059


4. Links to other publicly accessible locations of the data: N/A


5. Links/relationships to ancillary data sets: N/A


6. Was data derived from another source? If so, please add link where such work is located: N/A




DATA & FILE OVERVIEW

1. File List: 
1-s2.0-S240582972300123X-mmc1.pdf

2. Relationship between files, if important: N/A


3. Additional related data collected that was not included in the current data package: N/A


4. Are there multiple versions of the dataset? If so, please indicate where they are located: N/A



METHODOLOGICAL INFORMATION

1. Description of methods used for collection/generation of data: PDF includes: Characterization. -- Density functional theory (DFT) calculations. -- Computational property description. -- Fig. S1. EDS composition of the ternary alloys: FeCoNi, MnFeNi, MnCoNi, and MnFeCo. -- Fig. S2. XRD pattern of the ternary alloys: FeCoNi, MnFeNi, MnCoNi, and MnFeCo. -- Fig. S3. (a) ICP-OES composition, (b) XRD pattern, (c) TEM image, and (d) HRTEM images of a
MnFeCoNi quaternary alloy. -- Fig. S4. (a) ICP-OES composition, (b) XRD pattern, (c) TEM image and EDS chemical composition maps, and (d) HRTEM images of a CuMnFeCoNi HEA. -- Fig. S5. Slices of electron density difference of CrMnFeCoNi in (a) side view, (b) front view, and (c) top view. The contour around the atoms represents electron accumulation (red) or electron depletion (blue). -- Fig. S6. Slices of electron density difference of CuMnFeCoNi in (a) side view, (b) front view, and (c) top view. The contour around the atoms represents electron accumulation (red) or electron depletion (blue). -- Fig. S7. OER performance of the ternary alloys. (a) LSV curves, (b) corresponding overpotential at 10 mA/cm2, (c) corresponding Tafel plots, and (d) EIS spectra. -- Fig. S8. (a-g) CV curves with different scan rates of different HEA, quaternary alloy, and ternary
alloys in 1.0 M KOH showing the double layer capacitance without electrochemical reactions. (h)
Current density at 0.961V vs. RHE plotted against the scan rate and fitted to a linear region to estimate
the capacitance. -- Fig. S9. ICP-OES composition of a CrMnFeCoNi HEA after stability test. -- Fig. S10. XRD pattern of CrMnFeCoNi before and after OER stability measurements. -- Fig. S11. HRTEM image of CrMnFeCoNi after OER measurements. -- Fig. S12. In situ Raman spectra of CrMnFeCoNi during OER measurements. -- Fig. S13. High-resolution XPS spectra of CrMnFeCoNi HEA after OER stability measurements. -- Fig. S14. H2O2 yield vs. potential from MnFeCoNi, CrMnFeCoNi, CuMnFeCoNi, and Pt/C. -- Fig. S15. Relaxed atomic configuration of the four fundamental steps of OER/ORR for the
MnFeCoNi structure. -- Fig. S16. Relaxed atomic configuration of the four fundamental steps of OER/ORR for the CuMnFeCoNi structure. -- Fig. S17. Galvanostatic discharge-charge curves with 10 min discharge and 10 min charge cycles at a current density of 5 mA/cm2. -- Fig. S18. Galvanostatic discharge-charge curves with 10 min discharge and 10 min charge cycles at a current density of 12 mA/cm2. -- Table S1. Atomic radius and electronegativity of different elements. -- Table S2. Mn 2p, Fe 2p, Co 2p and Ni 2p XPS binding energies of MnFeCoNi, CrMnFeCoNi, and CuMnFeCoNi. -- Table S3. Comparison of the OER performance of the CrMnFeCoNi HEA with recently reported high entropy alloy catalysts. -- Table S4. ICP-OES results of the amount of metallic elements in the electrolyte after long-term tests. -- Table S5. Comparison of the bifunctional activities of various state-of-the-art electrocatalysts for OER and ORR. -- Table S6. Comparison of the ZAB performances obtained using state-of-the-art air cathodes


2. Methods for processing the data: N/A


3. Instrument- or software-specific information needed to interpret/reproduce the data, please indicate their location: N/A


4. Standards and calibration information, if appropriate: N/A


5. Environmental/experimental conditions: N/A


6. Describe any quality-assurance procedures performed on the data: N/A


7. People involved with sample collection, processing, analysis and/or submission, please specify using CREDIT roles https://credit.niso.org/: N/A


8. Author contact information: 
Xu, Ying [xuying@hbu.edu.cn]
Cabot, Andreu [acabot@irec.cat]


DATA-SPECIFIC INFORMATION:


1. Number of variables: N/A


2. Number of cases/rows: N/A


3. Variable List: N/A


4. Missing data codes: N/A


5. Specialized formats or other abbreviations used: N/A


6. Dictionaries/codebooks used: N/A


7. Controlled vocabularies/ontologies used: N/A