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Topics in Catalysis

, Volume 61, Issue 9–11, pp 763–775 | Cite as

Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles

  • Jacob Bray
  • Greg Collinge
  • Catherine Stampfl
  • Yong Wang
  • Jean-Sabin McEwenEmail author
Original Paper

Abstract

A density functional theory parameterized lattice gas cluster expansion of oxygen on an Fe(100) surface is developed in the presence and absence of an applied positive and negative external electric field, characterizing the heterogeneity in oxygen’s surface distribution and the effect of an external electric field on the lateral interactions between the adsorbates. We show that the presence of a negative electric field tends to weaken both attractive and repulsive interactions while the positive electric field tends to strengthen these interactions, altering surface distributions and ground state configurations. Since lateral interactions have been shown to play a critical role in defining catalytic behavior, the application of an applied electric field has the potential to be a useful tool in adjusting critical chemical properties of Fe-based hydrodeoxygenation catalysts, by decreasing the repulsive interactions between the adspecies in the presence of a negative field and thereby mitigating the formation of an oxide.

Keywords

Lattice gas model Electric field Mean field model Hydrodeoxygenation Iron Oxygen 

Notes

Acknowledgements

J.B. and J.-S.M. were primarily funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences (DE-SC0014560). G.C., NSF Graduate Research Fellow, gratefully acknowledges financial support from the National Science Foundation Graduate Research Fellowship Program. G.C. also acknowledges the NSF EAPSI fellowship program under award number 1613890. J.B., Seattle Chapter ARCS Fellow, gratefully acknowledges financial support from the Achievement Rewards for College Scientists Foundation. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. DOE.

Supplementary material

11244_2018_944_MOESM1_ESM.docx (1.3 mb)
Supplementary material 1 (DOCX 1285 KB)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Jacob Bray
    • 1
  • Greg Collinge
    • 1
  • Catherine Stampfl
    • 2
  • Yong Wang
    • 1
    • 5
  • Jean-Sabin McEwen
    • 1
    • 3
    • 4
    • 5
    Email author
  1. 1.The Gene & Linda Voiland School of Chemical Engineering and BioengineeringWashington State UniversityPullmanUSA
  2. 2.The School of PhysicsThe University of SydneySydneyAustralia
  3. 3.Department of Physics and AstronomyWashington State UniversityPullmanUSA
  4. 4.Department of ChemistryWashington State UniversityPullmanUSA
  5. 5.Institute for Integrated CatalysisPacific Northwest National LaboratoryRichlandUSA

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