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.
Citation Formats
Lawrence Berkeley National Laboratory. (2021). Catalyst Design in Nitrate Removal [data set]. Retrieved from https://dx.doi.org/10.7481/1845286.
Wang, Duo, Jain, Anubhav. Catalyst Design in Nitrate Removal. United States: N.p., 01 Dec, 2021. Web. doi: 10.7481/1845286.
Wang, Duo, Jain, Anubhav. Catalyst Design in Nitrate Removal. United States. https://dx.doi.org/10.7481/1845286
Wang, Duo, Jain, Anubhav. 2021. "Catalyst Design in Nitrate Removal". United States. https://dx.doi.org/10.7481/1845286. https://waterdams.nawihub.org/submissions/13.
@div{oedi_5651, title = {Catalyst Design in Nitrate Removal}, author = {Wang, Duo, Jain, Anubhav.}, abstractNote = {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.}, doi = {10.7481/1845286}, url = {https://waterdams.nawihub.org/submissions/13}, journal = {}, number = , volume = , place = {United States}, year = {2021}, month = {12}}
https://dx.doi.org/10.7481/1845286
Details
Data from Dec 1, 2021
Last updated Feb 16, 2022
Submitted Jan 18, 2022
Organization
Lawrence Berkeley National Laboratory
Contact
Duo Wang
412.807.0740
Authors
Original Source
https://waterdams.nawihub.org/submissions/13Keywords
NAWI, desalination, water treatment, water, DFT, Nitrate, density functional theory, density functional theory calculations, DFT Calculations, nitrate reduction, nitrate removal, bimetallic materials, aqueous nitrate removal, high-throughput automated workflow, github, model, simulation, code, pythonDOE Project Details
Project Name NAWI Integrated Data and Analysis
Project Lead Melissa Klembara
Project Number 36496