Atomistic Simulation of Gas Adsorption in Carbon Nanostructures

2012 ◽  
pp. 291-332
Author(s):  
G Zollo ◽  
F Gala
Keyword(s):  
Atomistic Simulation ◽  
Carbon Nanostructures ◽  
Gas Adsorption

scholarly journals Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5346
Author(s):  
J. M. Ramirez-de-Arellano ◽  
M. Canales ◽  
L. F. Magaña
Keyword(s):  
Carbon Nanotubes ◽  
Transition Metals ◽  
Carbon Nanostructures ◽  
Gas Adsorption ◽  
Chemical Warfare Agents ◽  
Specific Area ◽  
Chemical Warfare ◽  
Wide Range ◽  
Warfare Agents ◽  
Adsorption Systems

The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

Gas Adsorption by Fullerenes and Polyhedral Multi-Walled Carbon Nanostructures

2012 ◽  
pp. 161-186 ◽  
Author(s):  
V Kiselev ◽  
I Belousova ◽  
V Belousova ◽  
E Sosnov
Keyword(s):  
Carbon Nanostructures ◽  
Gas Adsorption

scholarly journals Atomistic Modeling of Gas Adsorption in Nanocarbons

2012 ◽  
Vol 2012 ◽  
pp. 1-32 ◽  
Author(s):  
G. Zollo ◽  
F. Gala
Keyword(s):  
Gas Sensors ◽  
Significant Variation ◽  
Carbon Nanostructures ◽  
Scientific Literature ◽  
Gas Adsorption ◽  
Hydrogen Adsorption ◽  
Atomistic Simulations ◽  
Atomistic Modeling ◽  
Theoretical Frameworks ◽  
Different Characteristics

Carbon nanostructures are currently under investigation as possible ideal media for gas storage and mesoporous materials for gas sensors. The recent scientific literature concerning gas adsorption in nanocarbons, however, is affected by a significant variation in the experimental data, mainly due to the different characteristics of the investigated samples arising from the variety of the synthesis techniques used and their reproducibility. Atomistic simulations have turned out to be sometimes crucial to study the properties of these systems in order to support the experiments, to indicate the physical limits inherent in the investigated structures, and to suggest possible new routes for application purposes. In consideration of the extent of the theme, we have chosen to treat in this paper the results obtained within some of the most popular atomistic theoretical frameworks without any purpose of completeness. A significant part of this paper is dedicated to the hydrogen adsorption on C-based nanostructures for its obvious importance and the exceptional efforts devoted to it by the scientific community.

Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH4, H2, CO2 and N2

RSC Advances ◽  
2014 ◽  
Vol 4 (32) ◽  
pp. 16503-16511 ◽  
Author(s):  
Xuanjun Wu ◽  
Jin Huang ◽  
Weiquan Cai ◽  
Mietek Jaroniec
Keyword(s):  
Force Field ◽  
Atomistic Simulation ◽  
Gas Adsorption ◽  
Force Field Parameters ◽  
And Diffusion

A full set of flexible force field parameters for ZIF-8, applied for its gas adsorption and diffusion, has been presented.

Preparation and characterisation of vanadium pentoxide supported rhodium catalyst

1988 ◽  
Vol 46 ◽  
pp. 946-947
Author(s):  
A. Legrouri
Keyword(s):  
Aqueous Solution ◽  
Thermal Decomposition ◽  
Physicochemical Properties ◽  
Surface Area ◽  
Vanadium Pentoxide ◽  
High Purity ◽  
Gas Adsorption ◽  
Rhodium Catalyst ◽  
Optical Methods ◽  
Reducible Oxides

The industrial importance of metal catalysts supported on reducible oxides has stimulated considerable interest during the last few years. This presentation reports on the study of the physicochemical properties of metallic rhodium supported on vanadium pentoxide (Rh/V2O5). Electron optical methods, in conjunction with other techniques, were used to characterise the catalyst before its use in the hydrogenolysis of butane; a reaction for which Rh metal is known to be among the most active catalysts.V2O5 powder was prepared by thermal decomposition of high purity ammonium metavanadate in air at 400 °C for 2 hours. Previous studies of the microstructure of this compound, by HREM, SEM and gas adsorption, showed it to be non— porous with a very low surface area of 6m2/g3. The metal loading of the catalyst used was lwt%Rh on V2Q5. It was prepared by wet impregnating the support with an aqueous solution of RhCI3.3H2O.

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