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

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.48 Nuclear engineering
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2018
• Mô tả vật lý: Size: p. 763-775 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 263013
• Chủ đề: 1. 09 biomass fuels; 2. 71 classical and quantum mechanics, general physics; 3. 74 atomic and molecular physics; 4. 75 condensed matter physics, superconductivity and superfluidity; 5. 97 mathematics and computing

Tóm tắt

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.