Catalyst Design in Nitrate Removal

Metadata Updated: August 13, 2025

Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the application of catalysts in aqueous nitrate removal. The calculations are conducted via the high-throughput automated workflow package developed by our group (Github linked in submission) using VASP commercial first-principles calculation software.

Access & Use Information

Public: This dataset is intended for public access and use. License: Creative Commons Attribution

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DFT Calculation DetailsHTML
The calculation details (DFT) for obtaining the adsorption energies of Oxygen...

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Dataset Introduction.pdfPDF
A brief introduction to the dataset. Includes a presentation on the...

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High-Throughput Automated Workflow PackageHTML
High-Throughput Automated Workflow Package developed by Lawrence Berkeley...

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Activity and Selectivity Trends in...9b02179
The data in this submission is based on the volcano plot developed by the Dr....

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All AdsLab Calculations.jsonJSON
Calculations found from modeling using AdsLab. Taken from the calculation...

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Manual Submission.zipZIP
Includes codes, inputs, and outputs required to replicated the data manually.

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Atomate Running.zipZIP
This archive includes everything needed to run the high-throughput automated...

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Dates

Metadata Created Date	January 11, 2025
Metadata Updated Date	August 13, 2025

Metadata Source

Data.json Data.json Metadata
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Harvested from OpenEI data.json

Additional Metadata

Resource Type	Dataset
Metadata Created Date	January 11, 2025
Metadata Updated Date	August 13, 2025
Publisher	Lawrence Berkeley National Laboratory
Maintainer	Duo Wang
Doi	10.7481/1845286
Identifier	https://data.openei.org/submissions/6470
Data First Published	2021-12-01T07:00:00Z
Data Last Modified	2025-08-13T13:58:08Z
Public Access Level	public
Bureau Code	019:20
Metadata Context	https://openei.org/data.json
Metadata Catalog ID	https://openei.org/data.json
Schema Version	https://project-open-data.cio.gov/v1.1/schema
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Data Quality	True
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Harvest Source Id	7cbf9085-0290-4e9f-bec1-91653baeddfd
Harvest Source Title	OpenEI data.json
Homepage URL	https://data.openei.org/submissions/6470
License	https://creativecommons.org/licenses/by/4.0/
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Projectnumber	36496
Projecttitle	NAWI Integrated Data and Analysis
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