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

摘要

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.