Origin of high hydrogen evolution activity on InSe nanoribbons: A first-principles study

摘要

In this work, the edge-enhanced electrocatalytic properties of one dimensional (1D) InSe nanoribbons have been investigated based on first-principles calculations. We show that the electrocatalytic ability of zigzag InSe nanoribbons is strongly related to their edge states, which can be further enhanced by in-plane vacancies. The interaction between the s orbitals of adsorbed H atom and p orbitals of In and Se atoms at Fermi level is shown to enhance band gap states. This interaction results in significant electron accumulation at the position of adsorbed hydrogen. The charge transfer weakens the hydrogen adsorption and reduces its desorption energy during the hydrogen evolution process. The results confirm that localized bonding promotes hydrogen evolution activities. The InSe nano ribbons are expected to be a promising 1D catalyst in hydrogen evolution reaction because of their impressive catalytic abilities both with and without basal defects. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.