Imidazolium-functionalized Mo3P nanoparticles with an ionomer coating for electrocatalytic reduction of CO2 to propane

Mohammadreza Esmaeilirad, Zhen Jiang, Ahmad M. Harzandi, Alireza Kondori, Mahmoud Tamadoni Saray, Carlo U. Segre, Reza Shahbazian-Yassar, Andrew M. Rappe and Mohammad Asadi ()
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Mohammadreza Esmaeilirad: Illinois Institute of Technology
Zhen Jiang: University of Pennsylvania
Ahmad M. Harzandi: Illinois Institute of Technology
Alireza Kondori: Illinois Institute of Technology
Mahmoud Tamadoni Saray: University of Illinois at Chicago
Carlo U. Segre: Illinois Institute of Technology
Reza Shahbazian-Yassar: University of Illinois at Chicago
Andrew M. Rappe: University of Pennsylvania
Mohammad Asadi: Illinois Institute of Technology

Nature Energy, 2023, vol. 8, issue 8, 891-900

Abstract: Abstract Propane is a tri-carbon (C3) alkane widely used as a fuel. Despite recent advances in CO2 electrocatalysis, the production of C3+ molecules directly from CO2 is challenging due to high reaction barriers and competing reactions to C1, C2 and H2 products. Here we report a catalytic system composed of 1-ethyl-3-methylimidazolium-functionalized Mo3P nanoparticles coated with an anion-exchange ionomer that produces propane from CO2 with a current density of −395 mA cm−2 and a Faradaic efficiency of 91% at −0.8 V versus reversible hydrogen electrode over 100 h in an electrolyser. Our characterization and density functional theory calculations suggest that imidazolium functionalization improves the electrocatalytic properties of Mo atoms at the surface and favours the pathway towards propane by increasing the adsorption energies of carbon-based intermediates on the Mo sites. Our results indicate that the ionomer coating layer plays a crucial role in stabilizing the imidazolium-functionalized surface of Mo3P nanoparticles during long-term testing.

Date: 2023
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DOI: 10.1038/s41560-023-01314-8

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