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Improving the Catalytic CO₂ Reduction on Cs₂AgBiBr₆ by Halide Defect Engineering: A DFT Study.

Pengfei Chen^1,2, Yiao Huang^1,2, Zuhao Shi^1,2,3

¹State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China.

Materials (Basel, Switzerland)

|June 2, 2021

Summary

This summary is machine-generated.

This study explores CO2 conversion using lead-free Cs2AgBiBr6 perovskites. Bromine vacancy engineering significantly enhances CO2 adsorption and reduces the energy barrier for catalytic conversion, improving efficiency.

Keywords:

CO2 catalytic reduction computational research defect engineering halide perovskite

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Area of Science:

Materials Science
Catalysis
Computational Chemistry

Background:

Lead-free double halide perovskites offer tunable bandgaps and non-toxicity for photocatalysis.
Cs2AgBiBr6 is a promising lead-free perovskite for CO2 conversion applications.

Purpose of the Study:

Investigate CO2 conversion on Cs2AgBiBr6 using first-principles calculations.
Explore defect engineering strategies to enhance catalytic performance.

Main Methods:

First-principles calculations with dispersion correction.
Analysis of gas adsorption (CO, CO2, NO, NO2) and CO2 reduction pathways.
Defect engineering via Cl doping, I doping, and Br-vacancy creation.

Main Results:

Cs2AgBiBr6 shows modest adsorption and a high energy barrier (2.68 eV) for CO2 reduction.
Br-vacancy doping significantly improves CO2 adsorption (Eads = -1.16 eV).
Br-vacancy reduces the potential determining step energy to 1.25 eV and does not create carrier recombination centers.

Conclusions:

Defect engineering, particularly Br-vacancy creation, is crucial for enhancing CO2 conversion on Cs2AgBiBr6.
This strategy offers a pathway to improve catalytic efficiency for practical CO2 utilization.