Now showing items 1-3 of 3
Adsorption of hydrogen sulfide as initial step of H2S removal: A DFT study on metal exchanged ZSM-12 clusters
The molecular adsorption of hydrogen sulfide has been theoretically studied via DFT on additional framework with cations of metals (Fe, Co, Ni, Cu and Zn) in 14T-channel ZSM-12 zeolite cluster model. The method employed ...
Host-guest complex properties of calixarene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil
(Springer Wien, 2021)
In this study, it has been reported the host-guest complex properties of calixarene compounds (the 3rd generation supramolecule) against the 5-fluorouracil (5-FU) anticancer drug by density functional theory calculations ...
Hydrogen adsorption on M-ZSM-12 zeolite clusters (M = K, Na and Li): a density functional theory study
The molecular adsorption of hydrogen has been studied theoretically via DFT on additional framework with alkali metal atoms (K, Na and Li) in ZSM-12 zeolite. A 14T channel zeolite cluster model was used. Lewis acidity of ...