Density Functional Theory Study of the Hydrogen Evolution Reaction in Haeckelite Boron Nitride Quantum Dots

TL;DR

This study uses density functional theory to explore the catalytic potential of haeckelite boron nitride quantum dots for hydrogen evolution, identifying optimal adsorption sites for improved hydrogen production.

Contribution

It predicts the most active catalytic sites on haeckelite boron nitride quantum dots for hydrogen evolution, guiding future experimental validation.

Findings

Haeckelite BNQDs show promising catalytic activity for HER.

Optimal H adsorption occurs on top of squares or octagons.

Theoretical insights suggest specific active sites for enhanced hydrogen production.

Abstract

To satisfy rising energy needs and to handle the forthcoming worldwide climate transformation, major research attention has been drawn to environmentally friendly, renewable, and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon-based energy and production through clean energy. In this work, we have explored the catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6- 31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, the density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analyzed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of the most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.