Concepedia

Catalytic Dehydration of 2-Propanol on (WO<sub>3</sub>)<sub>3</sub> Clusters on TiO<sub>2</sub>(110)

Yu Kwon Kim, Roger Rousseau, Bruce D. Kay, J. M. White, Zdenek Dohnálek

Journal of the American Chemical Society · 2008 · 81 citations · 18 references

DOI

Concepts

Abstract

Our study of a (WO3)3/TiO2(110) model mixed oxide catalyst shows that this system is an extremely efficient for dehydration of alcohols, effectively lowering the energy barrier as much as possible for an endothermic reaction without yielding a significant concentration of other side products.

References

18

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Joost VandeVondele, Matthias Krack, Fawzi Mohamed et al. · Computer Physics Communications · 2005 · 5.7K citations · Full text

, , +14

Reversible work transition state theory: application to dissociative adsorption of hydrogen

Gregory Mills, Hannes Jónsson, Gregory K. Schenter · Surface Science · 1995 · 2.3K citations · Full text

, , +14

A hybrid Gaussian and plane wave density functional scheme

GERALD LIPPERT, Jürg Hutter, Michele Parrinello · Molecular Physics · 1997 · 1.3K citations

, , +10

A hybrid Gaussian and plane wave density functional scheme

By GERALD LIPPERT, JURG HUTTER and MICHELE PARRINELLO · Molecular Physics · 1997 · 959 citations

, , +10