Catalytic oxidation is a key technology for the conversion of petroleum-based feedstocks into
useful chemicals (eg, adipic acid, caprolactam, glycols, acrylates, and vinyl acetate) since …

Abstract 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 …

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 …

The adsorption characteristics of H2 molecules on the surface of Pd-doped and Pd-
decorated graphene (G) have been investigated using density functional theory (DFT) …

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 …

Abstract Transition metal [M= Co (II), Cu (II)] complexes of H 2 L 1 and H 2 L 2 ligands have
been prepared as neat and nanohybrid zeolite-Y immobilized complexes. The various …

In present work, the Density-Functional-Theory computations were applied for the platinum,
nickel and palladium doped (6, 0) single-walled carbon nanotubes (SWCNTs) to investigate …

In this study, the usability of Au, Ag and Cu metal atoms loaded boron-nitride nanotube
(BNNT) structures for ethylene oxide adsorbent and gas sensor were investigated by …

The molecular adsorption of hydrogen sulfide has been investigated theoretically by using
Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4, 0) …

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 …