Name: ESRA-DFT-0008: Density Functional Theory of Cell 2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546
Creator: Juran Noh
Published: 2026-08-14
License: https://spdx.org/licenses/CC-BY-4.0

Researcher

Juran Noh

ORCID

0000-0001-6712-3695

PI(s)

Yangang Liang

Project

Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts

Sample ID

2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546 ← click to see all uploads with this sample ID

Publication DOI

10.1021/acsaem.5c02546 ↗

Upload Date (CDT)

2026-08-14 18:21:39

Upload ID

ec440869-86ed-46e9-af59-175e873da2cf

How to Cite

1 — Cite the dataset paper

↗ View paper

2 — Cite the ESRA platform

Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform

CC BY 4.0 · Data shared under Creative Commons Attribution 4.0

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PI Name(s)

Project

Sample ID

Publication DOI

Notes

DFT fields

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Software *

Xc Functional *

Pseudopotential *

System Studied *

Software Version

Energy Cutoff Ev

K Point Mesh

Electronic Convergence Ev

Force Convergence

Materials studied

Shared by all 4 datasets on 2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546. Edits apply to every one.

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Storage LocationNERSC Community File System

Path

/global/cfs/cdirs/m4845/gsharing/yangang-liang/automation-accelerated-electrolyte-desig/2025-jurannoh-yangangliang-acsapplenergy/2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546/dft/ESRA-DFT-0008/

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Linked Uploads

Other datasets with the same sample ID (2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546).

Type	Group	Date	Project	Link
NMR	Yangang Liang	2026-08-14 18:21	Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts	same sample
MLIP	Yangang Liang	2026-08-14 18:21	Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts	same sample
EIS	Yangang Liang	2026-08-14 18:21	Automation-Accelerated Electrolyte Design Mitigates Solubility Competition between Redox-Active Molecules and Supporting Salts	same sample

Materials Studied 3 materials

Material	Family	Role(s)	Ion
2,1,3-benzothiadiazole (BTZ) · BTZ redox-active organic molecule ~3 M ROM in the non-aqueous redox-flow electrolyte Purchased / commercial TCI · >99.0%	Redox-active organic Other	Redox-active species	Li
LiTFSI · Lithium bis(trifluoromethanesulfonyl)imide Purchased / commercial	Lithium imide salt Other · as named	Salt	Li
m-xylene / acetonitrile mixed solvent · MX/ACN solvent blend MX/ACN about 0.3/0.7 v/v; ~5 mS/cm Purchased / commercial Sigma-Aldrich	Aromatic-nitrile mixed solvent Liquid · as named	Electrolyte, Solvent	Li

Declared for sample 2025_JuranNoh_YangangLiang_ACS.Appl.Energy.Mater._5c02546 — shared by every dataset on this sample.

Experiment Metadata

Software	Gaussian 16
Visibility	public
Xc Functional	B3LYP/6-311+G(d,p)
System Studied	BTZ-LiTFSI complex (2BTZ/LiTFSI); LiTFSI monomer; BTZ monomer; in ACN and m-Xylene implicit solvents
Pseudopotential	All-electron; Gaussian basis set 6-311+G(d,p)
Publication Doi	10.1021/acsaem.5c02546
Institution Code	ESRA
Software Version	Revision A.03

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