Catalyst Design in Nitrate Removal

Published by Lawrence Berkeley National Laboratory | Department of Energy | Metadata Last Checked: January 23, 2026 | Last Modified: 2025-08-13T13:58:08Z

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.

Find Related Datasets

Click any tag below to search for similar datasets

Complete Metadata

bureauCode	[ "019:20" ]
dataQuality	true
DOI	10.7481/1845286
identifier	https://data.openei.org/submissions/6470
issued	2021-12-01T07:00:00Z
landingPage	https://data.openei.org/submissions/6470
programCode	[ "019:000", "019:009" ]
projectNumber	36496
projectTitle	NAWI Integrated Data and Analysis
spatial	{"type":"Polygon","coordinates":[[[-122.53468457031249,37.604000515099145],[-122.05408457031248,37.604000515099145],[-122.05408457031248,37.98555792468067],[-122.53468457031249,37.98555792468067],[-122.53468457031249,37.604000515099145]]]}