OwnerNational Renewable Energy Laboratory (NREL) - view all
Update frequencyunknown
Last updatedabout 1 year ago
OverviewDFTDFT CalculationsNAWINitrateaqueous nitrate removalbimetallic materialscodedensity functional theorydensity functional theory calculationsdesalinationgithubhigh-throughput automated workflowmodelnitrate reductionnitrate removalpythonsimulationwaterwater treatment
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.
Additional Information
KeyValue
dcat_issued2021-12-01T07:00:00Z
dcat_modified2022-02-16T16:39:13Z
dcat_publisher_nameLawrence Berkeley National Laboratory
guidhttps://data.openei.org/submissions/5651
ib1_trust_framework[]
language
Files
- HTMLDFT Calculation Details
- PDFDataset Introduction.pdf
- HTMLHigh-Throughput Automated Workflow Package
- 9b02179Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals
- JSONAll AdsLab Calculations.json
- ZIPManual Submission.zip
- ZIPAtomate Running.zip