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Topics in Catalysis
Erschienen in: Topics in Catalysis 9-11/2018

31.05.2018 | Original Paper

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

verfasst von: Jacob Bray, Greg Collinge, Catherine Stampfl, Yong Wang, Jean-Sabin McEwen

Erschienen in: Topics in Catalysis | Ausgabe 9-11/2018

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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.
Vorheriger Artikel Polarization-Dependent SFG Spectroscopy of Near Ambient Pressure CO Adsorption on Pt(111) and Pd(111) Revisited
Nächster Artikel Collision Induced Desorption of Large Molecules From Surfaces: Trimethylamine Removal from Ru(0001)

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Metadaten
Titel
Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles
verfasst von
Jacob Bray
Greg Collinge
Catherine Stampfl
Yong Wang
Jean-Sabin McEwen
Publikationsdatum
31.05.2018
Verlag
Springer US
Erschienen in
Topics in Catalysis / Ausgabe 9-11/2018
Print ISSN: 1022-5528
Elektronische ISSN: 1572-9028
DOI
https://doi.org/10.1007/s11244-018-0944-z

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