Ab initio study of NO compounds adsorption on SnO2 surface
| Autor: | Pablo Ordejón, Joan Daniel Prades, J. M. Pruneda, Albert Cirera, Joan Ramon Morante |
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| Přispěvatelé: | Universitat de Barcelona |
| Rok vydání: | 2007 |
| Předmět: |
Chemistry
business.industry Metals and Alloys Ab initio Thermodynamics Gas detectors Detectors de gasos Condensed Matter Physics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Adsorption Semiconductor Semiconductors Computational chemistry Desorption Materials Chemistry Electrical and Electronic Engineering business Instrumentation NOx |
| Zdroj: | Recercat. Dipósit de la Recerca de Catalunya instname Dipòsit Digital de la UB Universidad de Barcelona |
| ISSN: | 0925-4005 |
| Popis: | An ab initio study of the adsorption processes on NO x compounds on (1 1 0) SnO 2 surface is presented with the aim of providing theoretical hints for the development of improved NO x gas sensors. From first principles calculations (DFT–GGA approximation), the most relevant NO and NO 2 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 NO 2 , allowing us to explain the temperature-programmed desorption experiments. The interference of the SO 2 poisoning agent on the studied processes is discussed and the adsorption site blocking consequences on sensing response are analyzed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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