Tungsten carbides as selective deoxygenation catalysts: experimental and computational studies of converting C3 oxygenates to propene

Abstract

The deoxygenation activity and selectivity of tungsten monocarbide (WC) have been investigated using a combination of DFT calculations, surface science experiments, and reactor evaluations of catalyst particles. Both WC surfaces and particles are very selective in breaking the C–O/CO bond of propanol and propanal, leading to the production of propene as the main product. The consistency of DFT, surface science and reactor studies in predicting the high selectivity in C–O/CO scission suggests that fundamental studies on model surfaces can be extended to more practical applications. Results from the current paper also identify research opportunities in synthesizing nanoparticle WC and W₂C as effective deoxygenation catalysts.