Interaction of the H2 molecule with carbon nanostructures: A DFT study
Research output: Thesis › Master's Thesis
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2018.
Research output: Thesis › Master's Thesis
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T1 - Interaction of the H2 molecule with carbon nanostructures: A DFT study
AU - Nöger, Dominik
N1 - no embargo
PY - 2018
Y1 - 2018
N2 - On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko-Schäffler (TS) correction to study the influence of vacancy and Stone- Wales defects in graphene on the physisorption of the hydrogen molecule. Finally, the impact of different carbon nanotube diameters and geometries (zigzag & armchair confguration) on physisorption energetics and behavior is presented.
AB - On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko-Schäffler (TS) correction to study the influence of vacancy and Stone- Wales defects in graphene on the physisorption of the hydrogen molecule. Finally, the impact of different carbon nanotube diameters and geometries (zigzag & armchair confguration) on physisorption energetics and behavior is presented.
KW - Density Functional Theory
KW - DFT
KW - hydrogen
KW - graphene
KW - graphite
KW - carbon
KW - nanotubes
KW - adsorption
KW - physisorption
KW - Dichtefunktionaltheorie
KW - DFT
KW - Wasserstoff
KW - Graphen
KW - Graphit
KW - Kohlenstoff
KW - Nanoröhrchen
KW - Adsorption
KW - Physisorption
M3 - Master's Thesis
ER -
