Adsorption of the NO2, N2O and NH3 molecules over the C20 and MC19 (M= Ru, Ir and Au) clusters: a DFT approach
M Derdare, AG Boudjahem, M Boulbazine - Surfaces and Interfaces, 2021 - Elsevier
In this work, we used the DFT calculations with the B3LYP functional to evaluate the
adsorption of the NO 2, N 2 O and NH 3 molecules over the surface of the C 20 and MC 19 …
adsorption of the NO 2, N 2 O and NH 3 molecules over the surface of the C 20 and MC 19 …
[HTML][HTML] DFT study on capture using boron, nitrogen, and phosphorus-doped in the presence of an electric field
Burning fossil fuels emits a significant amount of CO 2, causing climate change concerns.
CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
Theoretical perspective on CO oxidation over small cobalt oxide clusters
In this work, CO oxidation on oxidized cobalt oxide clusters, ie, C o O nO 2 (n= 2, 3, 4) and
(Co 3 O 4) nO 2 (n= 1, 2) are studied using density functional theory calculations. CO …
(Co 3 O 4) nO 2 (n= 1, 2) are studied using density functional theory calculations. CO …
Catalytic properties of cyclo-carbon clusters: An investigation on o2 activation and CO oxidation
The carbon allotrope-based catalysts attracted considerable attention for oxidation–
reduction reactions due to their low-cost and environmentally friendly properties. Systematic …
reduction reactions due to their low-cost and environmentally friendly properties. Systematic …
[HTML][HTML] DFT study on [... formula...] capture using boron, nitrogen, and phosphorus-doped [... formula...] in the presence of an electric field
Burning fossil fuels emits a significant amount of CO 2, causing climate change concerns.
CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
A Density Functional Theory Study on Rechargeable Mg‐ion Batteries: C20 Fullerene as a Promising Anode Material
A Kose, N Yuksel, M Ferdi Fellah - ChemistrySelect, 2022 - Wiley Online Library
In this study, the applicability of C20 fullerene as anode material in Mg‐ion batteries was
investigated by Density Functional Theory (DFT). The interaction energy of the Mg2+ ion on …
investigated by Density Functional Theory (DFT). The interaction energy of the Mg2+ ion on …
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns.
CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing …
A comparison study on the sensing ability of C20/B12N12 nanocage towards beryllium hydride cluster and beryllium hydride molecules using density functional theory …
S Muniyandi, R Sundaram, T Kar - Materials Today Communications, 2023 - Elsevier
Hydrogen is considered as the fuel of future-an infinitely renewable ever of its abundant and
environment-friendly nature, unlike fossil fuels. Beryllium hydride (BeH 2) is a simple …
environment-friendly nature, unlike fossil fuels. Beryllium hydride (BeH 2) is a simple …