Conversion of ethanol to acetone other produces using nano-sensor SnO2(110) Ab initio DFT英文文献资料.docVIP

Vol.3, No.6, 471-477 (2011) Natural Science /10.4236/ns.2011.36065 Conversion of ethanol to acetone other produces using nano-sensor SnO2 (110): Ab initio DFT Leila Mahdavian Department of Chemistry, Doroud Branch, Islamic Azad University, Doroud, Iran; Mahdavian_leila@, Mahda- vian@iau-doroud.ac.ir Received 3 February 2011; revised 18 March 2011; accepted 2 April 2011. ABSTRACT rise to differently shaped gas sensitivity/surface tem- perature characteristics [2]. In fact, the results obtained using the nano-spheres clearly demonstrate only the products of mono atomically dispersed Cu (only acetal- dehyde is observed) with an apparently improved effi- ciency [3]. For this reason, it has become popular to ap- ply temperature modulation techniques to metal oxide gas sensors in which the surface temperature is rapidly scanned through a range of temperatures in which there is a strong variation of the gas sensitivity with surface temperature [4-7]. Accordingly, it is important to understand the role of alcohol vapor in the sensing mechanism. The goal of this work is to improve the detection of surface species of SnO2 thick film gas sensors under their working condi- tions using computer calculation, and to correlate the sensor signals with the relative changes of the electrical resistance (?). Development of ethanol sensors based on thin film technology offers the advantages of greater sensitivity, shorter response time and lower costs. The SnO2 (110) are showed in Figure 1 that primitive tetragonal unit cell of the bulk SnO2. That is orthorhom- bic super cell of the slab model. The ethanol reactions on SnO2 (110) show that basic sites participate in alcohol dehydrogenation and 3-hydroxybutanal condensation steps leading to 3-oxobutanal (aldol) and acetone. Chain growth occurs by condensation reactions involving a metal-base bi-functional aldol-type coup