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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];  [3]
+ Show Author Affiliations
  1. Washington State Univ., Pullman, WA (United States)
  2. Univ. of Sydney, NSW (Australia)
  3. Washington State Univ., Pullman, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Washington State Univ., Pullman, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1772419
Alternate Identifier(s):
OSTI ID: 1457757
Report Number(s):
PNNL-SA-138003
Journal ID: ISSN 1022-5528; TRN: US2206966
Grant/Contract Number:  
SC0014560; AC05-76RL01830
Resource Type:
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:
09 BIOMASS FUELS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING; Lattice gas model; Electric field; Mean field model; Hydrodeoxygenation; Iron; Oxygen; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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.
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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. https://doi.org/10.1007/s11244-018-0944-z
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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. https://doi.org/10.1007/s11244-018-0944-z. https://www.osti.gov/servlets/purl/1772419.
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@article{osti_1772419,
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}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1007/s11244-018-0944-z
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Cited by: 11 works
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Figures / Tables:

Fig. 1 Fig. 1: Example of 2, 3, and 4-body clusters and the pairwise distances that define them
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