Journal
SENSORS AND ACTUATORS B-CHEMICAL
Volume 142, Issue 1, Pages 179-184Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.snb.2009.08.017
Keywords
Ab initio; DFT; Gas sensor; ZnO; NO2; SO2
Funding
- Spanish Ministry of Education and Science (MEC) [CIT-030000-2007-36]
- N-MOSEN [MAT2007-66741-C02-01]
- NAWACS [NAN2006-28568-E]
- MEC
- Universitat de Barcelona
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The authors present an ab initio study of NO2 and SO2 chemisorption onto non-polar ZnO (10 (1) over bar0) and ZnO (11 (2) over bar0) surfaces with the aim of providing theoretical hints for further developments in gas sensors. From first principles calculations (DFT-GGA approximation), the most relevant surface reduction scenarios are analyzed and, subsequently, considered in the chemisorption study. First, calculations indicate that NO2 adsorbs avidly onto Zn surface atoms. This is compatible with the oxidizing character of NO2. Second, results also explain the sensor poisoning by SO2 adsorption ( since this molecule competes with NO2 for the same adsorption sites) and indicate that poisoning can only be reverted at typical operation temperatures (T <= 700 degrees C) in the case of stoichiometric ZnO (10 (1) over bar0) surfaces. (C) 2009 Elsevier B. V. All rights reserved.
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