Alcohol Dehydration on Monooxo W═O and Dioxo O═W═O Species

Zhenjun Li; Břetislav Šmíd; Yu Kwon Kim; Vladimír Matolín; Bruce D Kay; Roger Rousseau; Zdenek Dohnálek

doi:10.1021/jz300885v

Alcohol Dehydration on Monooxo W═O and Dioxo O═W═O Species

J Phys Chem Lett. 2012 Aug 16;3(16):2168-72. doi: 10.1021/jz300885v. Epub 2012 Jul 31.

Authors

Zhenjun Li¹, Břetislav Šmíd², Yu Kwon Kim³, Vladimír Matolín², Bruce D Kay¹, Roger Rousseau¹, Zdenek Dohnálek¹

Affiliations

¹ †Chemical and Materials Sciences Division, Fundamental and Computational Sciences Directorate and Institute for Integrated Catalysis, Pacific Northwest National Laboratory, PO Box 999, Mail Stop K8-88, Richland, Washington 99352, United States.
² ‡Charles University, Faculty of Mathematics and Physics, Department of Surface and Plasma Science, V Holešovičkách 2, 18000 Prague 8, Czech Republic.
³ §Department of Energy Systems Research and Department of Chemistry, Ajou University, Suwon 443-749, South Korea.

PMID: 26295766
DOI: 10.1021/jz300885v

Abstract

The dehydration of 1-propanol on nanoporous WO3 films prepared via ballistic deposition at ∼20 K has been investigated using temperature-programmed desorption, infrared reflection absorption spectroscopy, and density functional theory. The as-deposited films are extremely efficient in 1-propanol dehydration to propene. This activity is correlated with the presence of dioxo O═W═O groups, whereas monooxo W═O species are shown to be inactive. Annealing of the films induces densification that results in the loss of catalytic activity due to the annihilation of O═W═O species.

Keywords: DFT; IRAS; TPD; dehydration; nanoporous films; tungsten trioxide.