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
TY - DATA
AB - 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.
AU - Wang, Duo
A2 - Jain, Anubhav
DB - Open Energy Data Initiative (OEDI)
DP - Open EI | National Renewable Energy Laboratory
DO - 10.7481/1845286
KW - NAWI
KW - desalination
KW - water treatment
KW - water
KW - DFT
KW - Nitrate
KW - density functional theory
KW - density functional theory calculations
KW - DFT Calculations
KW - nitrate reduction
KW - nitrate removal
KW - bimetallic materials
KW - aqueous nitrate removal
KW - high-throughput automated workflow
KW - github
KW - model
KW - simulation
KW - code
KW - python
LA - English
DA - 2021/12/01
PY - 2021
PB - Lawrence Berkeley National Laboratory
T1 - Catalyst Design in Nitrate Removal
UR - https://doi.org/10.7481/1845286
ER -
Wang, Duo, and Anubhav Jain. Catalyst Design in Nitrate Removal. Lawrence Berkeley National Laboratory, 1 December, 2021, NAWI. https://doi.org/10.7481/1845286.
Wang, D., & Jain, A. (2021). Catalyst Design in Nitrate Removal. [Data set]. NAWI. Lawrence Berkeley National Laboratory. https://doi.org/10.7481/1845286
Wang, Duo and Anubhav Jain. Catalyst Design in Nitrate Removal. Lawrence Berkeley National Laboratory, December, 1, 2021. Distributed by NAWI. https://doi.org/10.7481/1845286
@misc{OEDI_Dataset_6470,
title = {Catalyst Design in Nitrate Removal},
author = {Wang, Duo and 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.},
url = {https://waterdams.nawihub.org/submissions/13},
year = {2021},
howpublished = {NAWI, Lawrence Berkeley National Laboratory, https://doi.org/10.7481/1845286},
note = {Accessed: 2025-05-08},
doi = {10.7481/1845286}
}
https://dx.doi.org/10.7481/1845286
Details
Data from Dec 1, 2021
Last updated May 16, 2024
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
