Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Skip to content

Catalyst Design in Nitrate Removal

Metadata Updated: June 11, 2023

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

Downloads & Resources


Metadata Created Date April 26, 2022
Metadata Updated Date June 11, 2023

Metadata Source

Harvested from OpenEI data.json

Additional Metadata

Resource Type Dataset
Metadata Created Date April 26, 2022
Metadata Updated Date June 11, 2023
Publisher Lawrence Berkeley National Laboratory
Doi 10.7481/1845286
Data First Published 2021-12-01T07:00:00Z
Data Last Modified 2022-02-16T16:39:13Z
Public Access Level public
Bureau Code 019:20
Metadata Context
Metadata Catalog ID
Schema Version
Catalog Describedby
Data Quality True
Harvest Object Id 7a49a0b8-ce95-4679-a8ba-ebe737d8c366
Harvest Source Id 7cbf9085-0290-4e9f-bec1-91653baeddfd
Harvest Source Title OpenEI data.json
Homepage URL
Old Spatial {"type":"Polygon","coordinates":-122.53468457031249,37.604000515099145,-122.05408457031248,37.604000515099145,-122.05408457031248,37.98555792468067,-122.53468457031249,37.98555792468067,-122.53468457031249,37.604000515099145}
Program Code 019:001
Projectlead Melissa Klembara
Projectnumber 36496
Projecttitle NAWI Integrated Data and Analysis
Source Datajson Identifier True
Source Hash f9c7cea8b85e3d57244829fce5feb4c45f5aeae4
Source Schema Version 1.1
Spatial {"type":"Polygon","coordinates":-122.53468457031249,37.604000515099145,-122.05408457031248,37.604000515099145,-122.05408457031248,37.98555792468067,-122.53468457031249,37.98555792468067,-122.53468457031249,37.604000515099145}

Didn't find what you're looking for? Suggest a dataset here.