Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots. (25th December 2022)

• Record Type: Journal Article
• Authors: Jindal, Rupali; Sharma, Vaishali; Shukla, Alok
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 99(2022)
• Page Start: 41783
• Page End: 41794
• Publication Date: 2022-12-25
• Subjects: Hydrogen evolution reaction -- Haeckelite boron nitride -- Quantum dots -- Density functional theory -- Gibbs free energy; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.06.216
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the 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 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, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed 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 most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments. Highlights: A new haeckelite structure of BNQD has been predicted for HER. B3LYP and wB97XD functionals are used for H over haeck-BNQD. Minimum overpotential with value of 0.216 V was obtained. Low values of Δ G predicted imply that HER is favourable for haeck-BNQD.