HYDROGEN ADSORPTION AND STORAGE ON PALLADIUM-FUNCTIONALIZED GRAPHYNE AND ITS BORON NITRIDE ANALOGUE

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 t...

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Veröffentlicht in:	Journal of structural chemistry 2021-06, Vol.62 (6), p.835-844
Hauptverfasser:	Ghiasi, R., Valizadeh, A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Atomic Atomic/Molecular Structure and Spectra Boron nitride Charge transfer Chemistry Chemistry and Materials Science Dipole moments Emission analysis Energy value Field emission Hydrogen Inorganic Chemistry Isomers Mathematical analysis Molecular Molecular orbitals Optical and Plasma Physics Palladium Physical Chemistry Solid State Physics Stability analysis
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Beschreibung
Zusammenfassung:	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.
ISSN:	0022-4766 1573-8779
DOI:	10.1134/S0022476621060032