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Catalyst Design in Nitrate Removal

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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.
Export Citation to RIS
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://data.openei.org/submissions/5651.
@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://data.openei.org/submissions/5651}, 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

Duo Wang

Lawrence Berkeley National Laboratory

Anubhav Jain

Lawrence Berkeley National Laboratory

DOE Project Details

Project Name NAWI Integrated Data and Analysis

Project Lead Melissa Klembara

Project Number 36496

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