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Steam Reforming on Transition-Metal Carbides from Density-Functional Theory

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Abstract

A screening study of the steam reforming reaction on clean and oxygen covered early transition-metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals.

Graphical Abstract

Calculated potential energy diagram for the steam reforming reaction on transition metal carbide TMC(111) and TM2C(100) surfaces

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Acknowledgments

The author acknowledges support from the Swedish Research Council and from the U.S. Department of Energy, Office of Basic Energy Sciences. The calculations were performed at HPC2N via the Swedish National Infrastructure for Computing. The author thanks Anders Hellman, Carlo Ruberto, Bengt I. Lundqvist and Jens K. Nørskov for constructive discussions and comments on the manuscripts.

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Authors and Affiliations

  1. Department of Applied Physics, Chalmers University of Technology, Göteborg, 412 96, Sweden

    Aleksandra Vojvodic

  2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA

    Aleksandra Vojvodic

  3. Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA

    Aleksandra Vojvodic

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  1. Aleksandra Vojvodic
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Correspondence to Aleksandra Vojvodic.

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Vojvodic, A. Steam Reforming on Transition-Metal Carbides from Density-Functional Theory. Catal Lett 142, 728–735 (2012). https://doi.org/10.1007/s10562-012-0820-6

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  • DOI: https://doi.org/10.1007/s10562-012-0820-6

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