Local Atomic and Electronic Structures of β-Сoooh Nanosheets for the Hydrogen-Release Reaction

Abstract

The geometric and band structures of cobalt-metahydroxide nanosheets, which are related to a new class of two-dimensional nanocatalysts for the hydrogen-release reaction, are calculated. As a result of improving the procedure, the optimal exchange-correlation functionals, basis sets, and dimensions of the “frozen” core are chosen to calculate the atomic and electronic structures, the density of states, and the width of the forbidden band. The calculated results show a decrease in the forbidden band of the cobalt-metahydroxide nanosheets compared with the crystal phase. The X-ray absorption spectra show a high sensitivity of the method to changes in the local atomic environment, especially in the first coordination sphere of cobalt atoms. The calculated model structure makes it possible to determine the features of the local atomic and electronic structures on a cobalt-metahydrixide nanosheet surface during the hydrogen-release reaction.