catalyst-design-in-nitrate-removal

The National Renewable Energy Laboratory in the US specializes in the research and development of renewable energy, energy efficiency, energy systems integration, and sustainable transportation.

national-renewable-energy-laboratory-nrel

National Renewable Energy Laboratory (NREL)

The calculation details (DFT) for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds.

DFT Calculation Details

A brief introduction to the dataset. Includes a presentation on the collection and interpretation of the data found using the model.

Dataset Introduction.pdf

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.

High-Throughput Automated Workflow Package

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.

Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals

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.

All AdsLab Calculations.json

Includes codes, inputs, and outputs required to replicated the data manually.

Manual Submission.zip

This archive includes everything needed to run the high-throughput automated workflow package used for performing density functional theory calculations.

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