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

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. In this work, 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. Lastly, 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.

Authors:
 [1];  [1];  [2];  [3];  [4]
  1. Washington State Univ., Pullman, WA (United States). The Gene & Linda Voiland School of Chemical Engineering and Bioengineering
  2. Univ. of Sydney, NSW (Australia). The School of Physics
  3. Washington State Univ., Pullman, WA (United States). The Gene & Linda Voiland School of Chemical Engineering and Bioengineering ; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Institute for Integrated Catalysis
  4. Washington State Univ., Pullman, WA (United States). The Gene & Linda Voiland School of Chemical Engineering and Bioengineering, Department of Physics and Astronomy and Department of Chemistry; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Institute for Integrated Catalysis
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1457757
Grant/Contract Number:
AC05-76RL01830; SC0014560
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Topics in Catalysis
Additional Journal Information:
Journal Volume: 61; Journal Issue: 9-11; Journal ID: ISSN 1022-5528
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Lattice gas model; Electric field; Mean field model; Hydrodeoxygenation; Iron; Oxygen

Citation Formats

Bray, Jacob, Collinge, Greg, Stampfl, Catherine, Wang, Yong, and McEwen, Jean-Sabin. Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles. United States: N. p., 2018. Web. doi:10.1007/s11244-018-0944-z.
Bray, Jacob, Collinge, Greg, Stampfl, Catherine, Wang, Yong, & McEwen, Jean-Sabin. Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles. United States. doi:10.1007/s11244-018-0944-z.
Bray, Jacob, Collinge, Greg, Stampfl, Catherine, Wang, Yong, and McEwen, Jean-Sabin. Thu . "Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles". United States. doi:10.1007/s11244-018-0944-z.
@article{osti_1457757,
title = {Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles},
author = {Bray, Jacob and Collinge, Greg and Stampfl, Catherine and Wang, Yong and McEwen, Jean-Sabin},
abstractNote = {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. In this work, 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. Lastly, 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.},
doi = {10.1007/s11244-018-0944-z},
journal = {Topics in Catalysis},
number = 9-11,
volume = 61,
place = {United States},
year = {Thu May 31 00:00:00 EDT 2018},
month = {Thu May 31 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 31, 2019
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