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.

Data and Resources

Field Value
DOI 10.7481/1845286
accessLevel public
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issued 2021-12-01T07:00:00Z
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Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • aqueous-nitrate-removal
  • bimetallic-materials
  • code
  • density-functional-theory
  • density-functional-theory-calculations
  • desalination
  • dft
  • dft-calculations
  • github
  • high-throughput-automated-workflow
  • model
  • nawi
  • nitrate
  • nitrate-reduction
  • nitrate-removal
  • python
  • simulation
  • water
  • water-treatment
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maintainer Duo Wang
maintainer_email duow@lbl.gov
metadata_created 2025-09-24T15:12:30.414924
metadata_modified 2025-09-24T15:12:30.414930
notes 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.
num_resources 7
num_tags 27
title Catalyst Design in Nitrate Removal