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Issue 2, 2014
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Tungsten carbides as selective deoxygenation catalysts: experimental and computational studies of converting C3 oxygenates to propene

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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/C[double bond, length as m-dash]O 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/C[double bond, length as m-dash]O 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.

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

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Publication details

The article was received on 28 Jun 2013, accepted on 22 Aug 2013 and first published on 22 Aug 2013


Article type: Paper
DOI: 10.1039/C3GC41256C
Citation: Green Chem., 2014,16, 761-769
  • Open access: Creative Commons BY license
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    Tungsten carbides as selective deoxygenation catalysts: experimental and computational studies of converting C3 oxygenates to propene

    H. Ren, Y. Chen, Y. Huang, W. Deng, D. G. Vlachos and J. G. Chen, Green Chem., 2014, 16, 761
    DOI: 10.1039/C3GC41256C

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