Adsorption and evolution of hydrogen molecules on hexagonal boron nitride monolayer: a combined DFT and kinetic monte-carlo simulations study

Density functional theory (DFT) and kinetic Monte-Carlo (kMC) simulation code has been combinedly used to study the adsorption and evolution dynamics of hydrogen molecules over a hexagonal boron nitride (h-BN) monolayer. Maximum adsorption energy from van der Waals curve is predicted to be around 60...

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Veröffentlicht in:	Physica scripta 2024-04, Vol.99 (4), p.45913
Hauptverfasser:	Ghosh, Sulagna, Nath, Palash, Moshat, Sudipta, Sanyal, Dirtha
Format:	Artikel
Sprache:	eng
Schlagworte:	density functional theory h-BN monolayer hydrogen adsorption kinetic monte-carlo simulation
Online-Zugang:	Volltext
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