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Title: Ab initio study of NOx compounds adsorption on SnO2 surface
Author: Prades García, Juan Daniel
Cirera Hernández, Albert
Morante i Lleonart, Joan Ramon
Pruneda, J. Miguel
Ordejón, Pablo
Keywords: Detectors de gasos
Gas detectors
Issue Date: 2006
Publisher: Elsevier
Abstract: An ab initio study of the adsorption processes on NOx compounds on (1 1 0) SnO2 surface is presented with the aim of providing theoretical hints for the development of improved NOx gas sensors. From first principles calculations (DFT¿GGA approximation), the most relevant NO and NO2 adsorption processes are analyzed by means of the estimation of their adsorption energies. The resulting values and the developed model are also corroborated with experimental desorption temperatures for NO and NO2, allowing us to explain the temperature-programmed desorption experiments. The interference of the SO2 poisoning agent on the studied processes is discussed and the adsorption site blocking consequences on sensing response are analyzed.
Note: Versió Postprint del document publicat a
It is part of: Sensors and Actuators B: Chemical, Volume 126, Issue 1, Functional Materials for Micro and Nanosystems - EMRS, Containing Selected papers from the European Materials research Society (E-MRS 2006) Symposium G:, 20 September 2007, Pages 62-67.
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ISSN: 0925-4005
Appears in Collections:Articles publicats en revistes (Enginyeria Electrònica i Biomèdica)

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