Related Experiment Video
Updated: Aug 6, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Regulating the Coordination Environment of Single-Atom Catalysts Anchored on Thiophene Linked Porphyrin for an
Nadaraj Sathishkumar1, Hsin-Tsung Chen1
1Department of Chemistry, R&D Center for Membrane Technology, and Research Center for Semiconductor Materials and Advanced Optics, Chung Yuan Christian University, Chungli District, Taoyuan City 320314, Taiwan.
Abstract:
The electrochemical nitrogen reduction reaction (NRR) offers a promising strategy to resolve high energy consumption in the nitrogen industry. Recently, the regulation of the electronic structure of single-atom catalysts (SACs) by adjusting their coordination environment has emerged as a rather promising strategy to further enhance their electrocatalytic activity. Herein, we design novel SACs supported by thiophene-linked porphyrin (TM-N4/TP and TM-N4-B/TP, where TM = Sc to Au) as potential NRR catalysts using density functional theory calculations. Among these catalysts, TM-N4/TP (TM = Ti, Nb, Mo, Ta, W, and Re) and TM-N4/TP with a water bilayer (TM = Nb, Mo, W, and Re) show excellent activity (low limiting potential) but low selectivity. Encouragingly, we find that Mo-N3B/TP, Mo-N2B2-2/TP, W-N3B/TP, W-N2B2-2/TP, Re-N3B/TP, Re-N2B2-2/TP, and Re-N2B2-1/TP serve as the most efficient NRR electrocatalysts, as they present stability, superior activity, better selectivity with low limiting potentials (-0.18 ∼ -0.90 V), and high Faradaic efficiencies (>99.80%). Based on microkinetic modeling, kinetic analysis of the NRR is performed and shows that the Re-N2B2-1/TP catalyst is more efficient for NH3 formation. Additionally, multiple-level descriptors provide insight into the origin of NRR activity and enable fast prescreening among numerous candidates. This work provides a new perspective to design highly efficient catalysts for the NRR under ambient conditions.
More Related Videos
08:40Synthesis 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
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
Related Concept Videos
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 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...
Electrophilic Aromatic Substitution: Nitration of Benzene
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Benzene to 1,4-Cyclohexadiene: Birch Reduction Mechanism