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Ab Initio Investigation of CO Gas Sensing Mechanism on SnO2 Surfaces

Authors:
Hayk Zakaryan
Vladimir Aroutiounian

Keywords: gas sensor DFT CO adsorption Mars-van Krevelen.

Abstract:
This research is devoted to the investigation of the toxic CO gas adsorption mechanisms on the tin dioxide (SnO2) semiconductor. We used density functional theory (DFT) to describe adsorption processes and found out that the Mars-van Krevelen (MvK) adsorption mechanism is not responsible for adsorption on (101) and (001) surface orientations of SnO2, unlike for (110), (100), where CO2 molecule forms and desorbs from the surfaces. Electronic density of states (eDoS) calculation and Bader charge analysis were done to explain the increase of surface conductance.

Pages: 50 to 55

Copyright: Copyright (c) IARIA, 2017

Publication date: March 19, 2017

Published in: conference

ISSN: 2519-836X

ISBN: 978-1-61208-543-2

Location: Nice, France

Dates: from March 19, 2017 to March 23, 2017