Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters
M Doust Mohammadi, H Louis, UG Chukwu… - ACS …, 2023 - ACS Publications
Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to
capture and preferably remove them from ambient air. In this work, we investigate the …
capture and preferably remove them from ambient air. In this work, we investigate the …
Efficient oxidation of CO over highly active Al-decorated nitrogenated holey 2D-graphene: A DFT perspective
Spin-polarized density functional theory (DFT) calculations are employed to investigate the
catalytic activity of the Al decorated C 2 N monolayer (Al@ C 2 N) as a single atom catalyst …
catalytic activity of the Al decorated C 2 N monolayer (Al@ C 2 N) as a single atom catalyst …
Investigate the effect of Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters in the carbamazepine drug detection in gas and solvent phases: a comparative DFT …
BA Mukhlif, I Patra, TCA Kumar, R Sivaraman… - Monatshefte für Chemie …, 2023 - Springer
To find a potential sensor for the carbamazepine (CBZ) drug, pure and doped Zn12O12
nanoclusters were utilized to adsorption CBZ using the density functional theory (DFT) …
nanoclusters were utilized to adsorption CBZ using the density functional theory (DFT) …
Valproic acid drug detection study through the pure and doped zinc oxide nanoclusters in gas and solvent phase: Density functional theory and thermodynamic study
MI Alghamdi, N Mansuri, MR Abdulbaqi… - Inorganic Chemistry …, 2023 - Elsevier
In this study, to explore a potential sensor for the valproic acid drug, pure and doped zinc
oxide nanoclusters (Zn 12 O 12, AlZn 11 O 12, and, GaZn 11 O 12) were utilized in the gas …
oxide nanoclusters (Zn 12 O 12, AlZn 11 O 12, and, GaZn 11 O 12) were utilized in the gas …
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation
MD Esrafili - Journal of Molecular Modeling, 2024 - Springer
Context First-principles calculations are performed to investigate the catalytic oxidation of
methane by using N2O as an oxidizing agent over aluminum (Al)-doped Zn12O12 cluster …
methane by using N2O as an oxidizing agent over aluminum (Al)-doped Zn12O12 cluster …
Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory
L Tang, S Shi, Y Song, Z Duan, J Jiang… - … Journal of Quantum …, 2023 - Wiley Online Library
The ground state structures of Ge n (n= 2–5) clusters and their adsorption energy values
with single water molecule were calculated using density functional theory. We also …
with single water molecule were calculated using density functional theory. We also …