Related Experiment Video
Updated: May 28, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Enhanced CO2 electrochemical reduction on single-atom catalysts with optimized environmental, central and axial
Zhongze Bai1, Xi Zhuo Jiang2, Kai H Luo1
1Department of Mechanical Engineering, University College London, Torrington Place, London WC1E 7JE UK.
Abstract:
Single-atom catalysts (SACs) have received significant research interests for electrocatalytic CO2 reduction reaction (CO2RR) to produce valuable chemicals. Designing optimal SACs for CO2RR is a great challenge because of the strong scaling relationship among the many carbon-containing intermediates. In this study, we designed high-performance SACs, breaking the scaling relationship through changing environmental nonmetals, central atoms and axial nonmetals together via a series of density functional theory (DFT) calculations. After screening through configuration stabilities, CO and CO2 adsorption energy, limiting potential of H2, product adsorption energy, limiting potential of products, energy barrier of C-C coupling process and AIMD simulations, we finally observed ten optimal SACs (Ti-N4-B, Ti-N4-Si, Ti-CN3-Si, Ti-CN2O(1)-S, Sc-C2NO(1)-B, Sc-C2NO(1)-Si, Ti-BCN2(2)-N, Sc-CN2O(3)-Si, Ru-C2NO(3)-C and Ti-BONC-C) after considering 4311 possible configurations with high activity and selectivity for HCOOH, CH4 and C2H6O formation. Among them, Ti-N4-B, Ru-C2NO(3)-C, and Sc-C2NO(1)-B have the lowest overpotentials for producing HCOOH, CH4, and C2H6O with UL of -0.2 V, -0.29 V, and -0.51 V, respectively. Subsequently, electronic analysis is implemented to provide a more comprehensive explanation at the electronic level for the enhanced CO2RR performance of the discovered SACs. Our research demonstrates that the performance of SACs on CO2RR can be significantly enhanced and altered by the combination of environmental nonmetals, central atoms, and axial nonmetals in a rational design. Importantly, it also establishes a design principle for the rapid screening of prospective catalysts for CO2RR with high activity and selectivity.
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
10:59Author Spotlight: Tracking Electrochemistry on Single Nanoparticles with Surface-Enhanced Raman Scattering Spectroscopy and Microscopy
Published on: May 12, 2023
Related Concept Videos
Catalysis
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...
Thermal and Photochemical Electrocyclic Reactions: Overview
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...
Interfacial Electrochemical Methods: Overview