Theoretical study on the Al-doped ZnO nanoclusters for CO chemical sensors
Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a
higher response than the pure ZnO sample to CO gas and can detect it at sub-ppm …
higher response than the pure ZnO sample to CO gas and can detect it at sub-ppm …
Ligand engineering toward the trade‐off between stability and activity in cluster catalysis
ZJ Guan, RL He, SF Yuan, JJ Li, F Hu… - Angewandte …, 2022 - Wiley Online Library
We report the structures, stability and catalysis properties of two Ag21 nanoclusters, namely
[Ag21 (H2BTCA) 3 (O2PPh2) 6] SbF6 (1) and [Ag21 (C≡ CC6H3‐3, 5‐R2) 6 (O2PPh2) 10] …
[Ag21 (H2BTCA) 3 (O2PPh2) 6] SbF6 (1) and [Ag21 (C≡ CC6H3‐3, 5‐R2) 6 (O2PPh2) 10] …
An advanced combination of density functional theory simulations and statistical physics modeling in the unveiling and prediction of adsorption mechanisms of 2, 4-D …
In this study, six statistical physics (sta-phy) models were used to further describe and
enlighten the mechanisms behind the adsorption of a low interaction model molecule …
enlighten the mechanisms behind the adsorption of a low interaction model molecule …
A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
AS Rad, K Ayub - Journal of Alloys and Compounds, 2016 - Elsevier
Density functional theory (DFT) calculations have been performed for adsorption of guanine
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
(a nucleobase) on the surface of Al 12 N 12 (AlN), Al 12 P 12 (AlP), B 12 N 12 (BN), and B …
Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT …
MRSA Janjua - Inorganic Chemistry, 2021 - ACS Publications
Emission of harmful pollutants from different sources into the environment is a major
problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio …
problem nowadays. Organochlorine pesticides such as DDT (C14H9Cl5) are toxic, bio …
Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials
Hydrogen is clean energy source that can replace fossil fuels, considering the great need for
clean and environmentally friendly energy. Researchers are busy develo** new materials …
clean and environmentally friendly energy. Researchers are busy develo** new materials …
Synthesis of Fe3O4@ chitosan@ ZIF-8 towards removal of malachite green from aqueous solution: Theoretical and experimental studies
SB Zadvarzi, M Khavarpour, SM Vahdat… - International Journal of …, 2021 - Elsevier
Discharges of dyes-containing wastewater from industries have created global concern.
Removal of these substances from aqueous solution is very important and essential …
Removal of these substances from aqueous solution is very important and essential …
Deciphering the electrochemical sensing capability of novel Ga 12 As 12 nanocluster towards chemical warfare phosgene gas: insights from DFT
The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring
have been exploited continuously; however, the utilization of semiconductor nanoclusters …
have been exploited continuously; however, the utilization of semiconductor nanoclusters …
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory
The adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic
nanocages X 12 Y 12 (X= B, Al, Ga and Y= N, P, As) was investigated by using the density …
nanocages X 12 Y 12 (X= B, Al, Ga and Y= N, P, As) was investigated by using the density …
Ni adsorption on Al12P12 nano-cage: a DFT study
AS Rad, K Ayub - Journal of Alloys and Compounds, 2016 - Elsevier
Density functional theory (DFT) calculations have been performed to evaluate the
geometries and electronic properties of nickel decorated aluminum phosphide (AlP) nano …
geometries and electronic properties of nickel decorated aluminum phosphide (AlP) nano …