conversion of ethanol to acetone other produces using nano-sensor sno2(110) ab initio dft转化乙醇丙酮和其他生产使用nano-sensor sno2 dft(110)从头开始.pdfVIP

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 The material considered in this study, SnO2 using the nano-spheres clearly demonstrate only the (110), has a widespread use as gas sensor and oxygen vacancies are known to act as active products of mono atomically dispersed Cu (only acetal- catalytic sites for the adsorption of small mo- dehyde is observed) with an apparently improved effi- lecules. In the following calculations crystal line ciency [3]. For this reason, it has become popular to ap- SnO2 nano-crystal have been considered. The ply temperature modulation techniques to metal oxide grains lattice, which has the rutile structure of gas sensors in which the surface temperature is rapidly the bulk material, includes oxygen vacancies scanned through a range of temperatures in which there and depositing a gaseous molecule, either is a strong variation of the gas sensitivity with surface