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Hydrogen Adsorption and Storage on Palladium-Functionalized Graphyne and Its Boron Nitride Analogue Publisher



Ghiasi R1 ; Valizadeh A2
Authors
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Authors Affiliations
  1. 1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
  2. 2. Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, Iran

Source: Journal of Structural Chemistry Published:2021


Abstract

Abstract: This study investigates adsorption of a hydrogen molecule on palladium-functionalized graphyne and its boron nitride analogue using the mPW1PW91 functional. The stability of various isomers of hydrogen adsorption are analyzed. The adsorption energy values are estimated in these systems. Changes in the dipole moment and structural parameters are illustrated. Also, a variation in frontier orbital energy and HOMO–LUMO gap values are revealed. A charge transfer between fragments is exemplified by the electrophilicity-based charge transfer (ECT). Recovery times of the hydrogen molecule in the studied systems are calculated. Also, field emission properties of the studied system are illustrated. © 2021, Pleiades Publishing, Ltd.
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