Now showing items 1-6 of 6
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 ...
Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene
(Pergamon-Elsevier Science Ltd, 2020)
In this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) ...
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 ...
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol
Density functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas ...
A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing
In this study, Density Functional Theory calculations have been utilized for the platinum doped (4,0) single walled carbon nanotube (SWCNT) in order to investigate the use of the CO gas sensor at room temperature. Hybrid ...
Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study
(Pergamon-Elsevier Science Ltd, 2019)
In this study, it has been investigated the use of Pt doped carbon nanotube for the hydrogen gas sensor at room temperature and compared with available experimental literature data. The WB97XD method with 6-31G(d,p) and ...