Heterogeneous catalysts for gas-phase conversion of ethylene to higher olefins
M Ghashghaee - Reviews in Chemical Engineering, 2018 - degruyter.com
The reduced availability of propylene and C4 products from steam crackers continues to
provoke on-purpose technologies for light olefins such that almost 30% of propylene in 2025 …
provoke on-purpose technologies for light olefins such that almost 30% of propylene in 2025 …
Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde
Electronic sensitivity of pristine, Al-and Si-doped BC3 nanosheets to formaldehyde (H2CO)
molecule was investigated by utilizing density functional theory. It was found that H2CO is …
molecule was investigated by utilizing density functional theory. It was found that H2CO is …
A DFT study on the functionalization of a BN nanosheet with PCX,(PC= phenyl carbamate, X= OCH3, CH3, NH2, NO2 and CN)
By using density functional theory calculations, we investigated the chemical
functionalization of a BN nanosheet with different organo-azo derivatives including …
functionalization of a BN nanosheet with different organo-azo derivatives including …
Quantum chemical study of fluorinated AlN nano-cage
Adsorption of 1, 2, 3, and 12 F atom (s) on the surface of Al12N12 nanocluster has been
investigated using density functional theory. It has been found that the F atom strongly …
investigated using density functional theory. It has been found that the F atom strongly …
DFT study on the functionalization of a BN nanotube with sulfamide
Surface modification of a boron nitride nanotube (BNNT) with sulfamide molecule has been
investigated in terms of its energetic, geometric, and electronic properties using B3LYP and …
investigated in terms of its energetic, geometric, and electronic properties using B3LYP and …
Structural and electronic properties of pyrrolidine-functionalized [60] fullerenes
We have investigated energetic, geometric, electronic, and field emission properties of three
recently synthesized fulleropyrrolidines based on the density functional theory method …
recently synthesized fulleropyrrolidines based on the density functional theory method …
[HTML][HTML] Properties, Industrial Applications and Future Perspectives of Catalytic Materials Based on Nickel and Alumina: A Critical Review
The bulk and surface properties of materials based on nickel and aluminum oxides and
hydroxides, as such or after reduction processes, are reviewed and discussed critically. The …
hydroxides, as such or after reduction processes, are reviewed and discussed critically. The …
Identifying magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage: a density functional theory based particle swarm …
Q Ma, H Zhu, D Liu, R Li, T Li, H Ren, W Zhao… - Catalysis Science & …, 2023 - pubs.rsc.org
Supported sub-nano Ni clusters are of great significance to many heterogeneous catalysis
applications. We conducted density functional theory based particle swarm optimization …
applications. We conducted density functional theory based particle swarm optimization …
Theoretical study of the adsorption and sensing properties of pure and metal doped C24N24 fullerene for its potential application as high-performance gas sensor
H Xu, X Tu, X Wang, X Liu, G Fan - Materials Science in Semiconductor …, 2021 - Elsevier
Density functional theory (DFT) calculation was used to study the potential applications of
pure and metal-doped C 24 N 24 fullerene as highly sensitive and selective gas sensors. It …
pure and metal-doped C 24 N 24 fullerene as highly sensitive and selective gas sensors. It …
Carbon nitride nanotube as a sensor for alkali and alkaline earth cations
Adsorption of several alkali (Li+, Na+, and K+) and alkaline earth (Be2+, Mg2+, and Ca2+)
cations on the surface of a zigzag (9, 0) carbon nitride nanotube has been investigated …
cations on the surface of a zigzag (9, 0) carbon nitride nanotube has been investigated …