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Density Functional Theory Study on Electric Field Induced Structure Variations, Binding and Catalytic Properties in Several Low-Dimensional Systems

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Low-dimensional materials show some special physical and chemical behaviors due to their high surface/volume ratio. External fields, which are often met in practical applications, could induce further changes in these materials. In this review, using first-principles density functional theory (DFT) method, electric fields with different orientations and intensities are superimposed into several low-dimensional model materials. Some special application cases are considered, such as hydrogen storage and oxidation reaction, to investigate variations of electronic and atomic structures, binding, and catalytic properties.
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Document Type: Review Article

Publication date: 2010-11-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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