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Catalyst Design in Nitrate Removal
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.
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"019:20"
]
|
| contactPoint |
{
"fn": "Duo Wang",
"@type": "vcard:Contact",
"hasEmail": "mailto:duow@lbl.gov"
}
|
| dataQuality |
true
|
| description | 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. |
| distribution |
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"@type": "dcat:Distribution",
"title": "DFT Calculation Details",
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"description": "The calculation details (DFT) for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds."
},
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"title": "High-Throughput Automated Workflow Package",
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"accessURL": "https://github.com/hackingmaterials/atomate",
"mediaType": "text/html",
"description": "High-Throughput Automated Workflow Package developed by Lawrence Berkeley National Laboratory. Atomate is a powerful software for computational materials science and contains pre-built workflows."
},
{
"@type": "dcat:Distribution",
"title": "Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals",
"format": "9b02179",
"accessURL": "https://pubs.acs.org/doi/10.1021/acscatal.9b02179",
"mediaType": "application/octet-stream",
"description": "The data in this submission is based on the volcano plot developed by the Dr. Goldsmith group in this report. From this report, DFT calculations were created for searching for bimetallic materials in the application of catalysts in aqueous nitrate removal."
},
{
"@type": "dcat:Distribution",
"title": "Dataset Introduction.pdf",
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"mediaType": "application/pdf",
"description": "A brief introduction to the dataset. Includes a presentation on the collection and interpretation of the data found using the model.",
"downloadURL": "https://data.openei.org/files/6470/dataset%20introduction.pdf"
},
{
"@type": "dcat:Distribution",
"title": "All AdsLab Calculations.json",
"format": "json",
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"description": "Calculations found from modeling using AdsLab. Taken from the calculation details for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds.",
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"title": "Manual Submission.zip",
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"downloadURL": "https://data.openei.org/files/6470/manual_submission.zip"
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{
"@type": "dcat:Distribution",
"title": "Atomate Running.zip",
"format": "zip",
"mediaType": "application/zip",
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]
|
| DOI | 10.7481/1845286 |
| identifier | https://data.openei.org/submissions/6470 |
| issued | 2021-12-01T07:00:00Z |
| keyword |
[
"DFT",
"DFT Calculations",
"NAWI",
"Nitrate",
"aqueous nitrate removal",
"bimetallic materials",
"code",
"density functional theory",
"density functional theory calculations",
"desalination",
"github",
"high-throughput automated workflow",
"model",
"nitrate reduction",
"nitrate removal",
"python",
"simulation",
"water",
"water treatment"
]
|
| landingPage | https://data.openei.org/submissions/6470 |
| license | https://creativecommons.org/licenses/by/4.0/ |
| modified | 2025-08-13T13:58:08Z |
| programCode |
[
"019:000",
"019:009"
]
|
| projectNumber |
"36496"
|
| projectTitle | NAWI Integrated Data and Analysis |
| publisher |
{
"name": "Lawrence Berkeley National Laboratory",
"@type": "org:Organization"
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|
| title | Catalyst Design in Nitrate Removal |
