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Catalysis

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Updated: Oct 13, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

Coordination environment engineering on nickel single-atom catalysts for CO₂ electroreduction.

Mengbo Ma¹, Fuhua Li¹, Qing Tang¹

¹School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, China. qingtang@cqu.edu.cn.

|November 15, 2021

Summary

Coordination engineering in single-atom catalysts (SACs) enhances electrocatalytic CO2 reduction. Boron co-doping creates dual active sites, improving catalyst performance and guiding the design of advanced CO2 reduction catalysts.

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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

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

Area of Science:

Materials Science
Catalysis
Electrochemistry

Background:

Single-atom catalysts (SACs) are crucial for electrocatalytic CO2 reduction reactions (CO2RR).
Coordination engineering offers a strategy to optimize SACs' activity and selectivity.
Understanding the structure-activity relationship is key for rational catalyst design.

Purpose of the Study:

To investigate the impact of coordination environment on Ni SACs for CO2RR.
To explore the role of boron (B), carbon (C), and nitrogen (N) co-doping in graphene.
To identify highly active and selective SACs for CO2 reduction.

Main Methods:

Density functional theory (DFT) computations were employed.
Systematic study of Ni SACs on B, C, and N co-doped graphene.
Analysis of adsorption and reaction characteristics of CO2RR intermediates.

Main Results:

Coordination environment significantly influences adsorption and reaction pathways.
B co-doping introduces dual active sites (Ni and B), enhancing CO2RR performance.
Ni-B0C3N1 and Ni-B1C1N2-N-oppo predicted as highly active and selective catalysts.

Conclusions:

Dual Ni-B active sites effectively tune CO2RR intermediate adsorption.
Weakened linear scaling relationships and volcano-type activity plots observed.
Findings provide guidance for designing advanced CO2RR catalysts via codoped coordination environments.