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Updated: Dec 13, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
The pathways of the CO2 hydrogenation by NiCu/ZnO from DFT molecular dynamics simulations
Elżbieta Dziadyk1, Janusz Trawczyński1, Bartłomiej M Szyja1
1Department of Fuels Chemistry and Technology, Wrocław University of Technology, Gdańska 7/9, 50-344, Wrocław, Poland.
Abstract:
Metal nanoparticles supported on semiconductor surfaces have been proposed as promising nanocatalyst candidates of CO2 conversion to energy carrier molecules such as formic acid or carbon monoxide, which can be used as a feedstock for fuels synthesis. This study is focused on the bimetallic Cu/Ni nanoparticles supported on the ZnO. The respective reaction mechanisms have been studied by means of the Molecular Dynamics with the DFT methodology. The results suggest that on CuNi/ZnO CO2 hydrogenation to formate pathway is more favorable than carboxyl route. These pathways are competitive with the CO2 reduction to CO.
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