Data for: Nitrogen reduction by nanostructure-supported ruthenium catalysts

Published: 26 March 2026| Version 1 | DOI: 10.17632/vjyrsn6dkj.1
Contributors:
,
,
, Radu Silaghi-Dumitrescu

Description

This dataset accompanies the manuscript "Nitrogen reduction by nanostructure-supported ruthenium catalysts" by Doukeh et al. It includes output files from DFT calculations performed using the Gaussian software package on ruthenium, iron, and cobalt catalytic complex models potentially involved in reduction of molecular nitrogen to ammonia, hydroazine - or transformation to nitrate.

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Categories

Catalysis, Carbon Nanotube, Iron, Nitrogen, Cobalt, Electronic Structure, Reduction, Electronic Structure Calculation, Ruthenium, Computational Chemistry, DFT Method Application, Computational Methods for Electronic Structure, Carbon Nitride, Hydrazine, Oxidation Catalysis, Iron Nitride

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