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Preferred surface orientation for CO oxidation on SnO₂ surfaces.

Zineb Kerrami^1,2, Anass Sibari^1,3, Mohammed Benaissa¹

¹LaMCScI, URL-CNRST-17, Faculty of Sciences B.P. 1014, Mohammed V University in Rabat, Rabat 10000, Morocco. zz.kerrami@gmail.com.

Physical Chemistry Chemical Physics : PCCP

|September 12, 2023

Summary

The SnO2 (101) surface shows the best performance for carbon monoxide (CO) oxidation, offering a new way to engineer surfaces for better toxic gas sensors.

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Published on: February 19, 2018

Area of Science:

Materials Science
Surface Chemistry
Nanotechnology

Background:

Tin dioxide (SnO2) is a crucial material for gas sensing applications.
Understanding CO oxidation mechanisms on SnO2 surfaces is vital for sensor development.

Purpose of the Study:

To comparatively investigate the CO oxidation mechanism on different SnO2 crystal facets: (110), (101), and (100).
To identify the most effective SnO2 surface orientation for enhanced CO oxidation and gas sensing properties.

Main Methods:

Computational study using density functional theory (DFT) to model adsorption configurations and reaction pathways.
Analysis of adsorption energies and reaction barriers for CO oxidation on SnO2 surfaces.

Main Results:

CO adsorption occurs via physisorption on Sn5c sites followed by chemisorption on O2c sites, forming CO2.
The SnO2 (101) surface exhibits the highest adsorption energy and lowest reaction barrier for CO oxidation.
CO molecule diffusion is most favorable on the (101) surface.

Conclusions:

The SnO2 (101) surface is superior for CO oxidation compared to (110) and (100) surfaces.
Surface-orientation engineering of SnO2 presents a promising strategy for improving toxic gas sensor performance.