Related Experiment Video
Updated: Aug 14, 2026

Developing Photosensitizer-Cobaloxime Hybrids for Solar-Driven H2 Production in Aqueous Aerobic Conditions
Published on: October 5, 2019
Elucidating the Role of Aqueous Solvent and Cations in Selectivity of Cobalt-Porphyrin Catalyzed CO2 Reduction Over
Lingshu Zhuo1, Evert Jan Meijer1
1Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, The Netherlands.
Abstract:
Density functional theory-based molecular dynamics simulations with explicit solvent representation were employed to investigate the mechanism of electrochemical reduction of CO2-to-CO (CO2RR), catalyzed by a cobalt porphyrin complex (CoTPP) in aqueous solution. Our study focuses on the role of solvent molecules and a solvated potassium cation. The simulations reveal that solvent molecules play an active role in key reaction steps, significantly lowering the reaction barrier compared to previous results, primarily due to H-bond stabilization of the transition state. Additionally, the calculations indicate that the presence of water molecules disfavors the competing hydrogen evolution reaction. These findings underscore the importance of incorporating an explicit molecular description of the solvent to accurately estimate reaction energies, providing a realistic model that highlights the high selectivity of the CoTPP catalyst.
More Related Videos
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
10:15Solar-Driven Electrochemical Green Fuel Production from CO2 and Water Using Ti3C2Tx MXene-Supported CuZn and NiCo Catalysts
Published on: November 7, 2025
Related Concept Videos
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
Heterogeneous Catalysis
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Alcohols from Carbonyl Compounds: Reduction
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...