Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration

In this study, density functional theory (DFT) calculations have been performed to investigate the adsorption mechanisms of toluene and water onto various cationic forms of Y zeolite (LiY, NaY, KY, CsY, CuY and AgY). Our computational investigation revealed that toluene is mainly adsorbed via π–inte...

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Hlavní autoři:	Etienne P. Hessou, Lucie A. Bédé, Hicham Jabraoui, Abderrahmane Semmeq, Michael Badawi, Valentin Valtchev
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2021-09-01
Edice:	Molecules
Témata:	adsorption toluene DFT zeolite Y
On-line přístup:	https://www.mdpi.com/1420-3049/26/18/5486
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