Description
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.
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| All AdsLab Calculations.json | JSON | 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. | Open resource |
| Atomate Running.zip | ZIP | This archive includes everything needed to run the high-throughput automated workflow package used for performing density functional theory calculations. | Open resource |
| Dataset Introduction.pdf | A brief introduction to the dataset. Includes a presentation on the collection and interpretation of the data found using the model. | Open resource | |
| Manual Submission.zip | ZIP | Includes codes, inputs, and outputs required to replicated the data manually. | Open resource |
| DFT Calculation Details | HTML | The calculation details (DFT) for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds. | Open resource |
| High-Throughput Automated Workflow Package | HTML | 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. | Open resource |
| Activity and Selectivity Trends in Electrocatalytic Nitrate Reduction on Transition Metals | Unknown | 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. | Open resource |
| All AdsLab Calculations.json | JSON | 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. | Open resource |
| Atomate Running.zip | ZIP | This archive includes everything needed to run the high-throughput automated workflow package used for performing density functional theory calculations. | Open resource |
| Dataset Introduction.pdf | A brief introduction to the dataset. Includes a presentation on the collection and interpretation of the data found using the model. | Open resource | |
| Manual Submission.zip | ZIP | Includes codes, inputs, and outputs required to replicated the data manually. | Open resource |