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Electronic Structure Effects in Transition Metal Surface Chemistry

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Abstract

Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor.

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Acknowledgments

A. Vojvodic, J. K. Nørskov, and F. Abild-Pedersen gratefully acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences.

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Authors and Affiliations

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

    A. Vojvodic, J. K. Nørskov & F. Abild-Pedersen

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

    A. Vojvodic & J. K. Nørskov

Authors
  1. A. Vojvodic
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  2. J. K. Nørskov
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  3. F. Abild-Pedersen
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Correspondence to F. Abild-Pedersen.

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Vojvodic, A., Nørskov, J.K. & Abild-Pedersen, F. Electronic Structure Effects in Transition Metal Surface Chemistry. Top Catal 57, 25–32 (2014). https://doi.org/10.1007/s11244-013-0159-2

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