Density functional theory calculations of the metal-doped carbon nanostructures as hydrogen storage systems under electric fields: A review

Abstract

This review covers structural, electronic, and hydrogen storage properties of carbon-based materials with doped metals under electric fields with different orientations and intensities, which are determined by density functional theory (DFT) simulations. The special application case is considered in investigating variations of electronic structures, binding, and hydrogen storage properties. External fields that are often met in practical applications lead to changes of the above properties.

Keywords

hydrogen storage materials / electric field / first-principles calculations

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