L o a d i n g
Catalyst Design in Nitrate RemovalSource
National Renewable Energy Laboratory (NREL)over 1 year agoBased 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.
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DFTDFT CalculationsNAWINitrateaqueous nitrate removalbimetallic materialscodedensity functional theorydensity functional theory calculationsdesalinationgithubhigh-throughput automated workflowmodelnitrate reductionnitrate removalpythonsimulationwaterwater treatment
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