Interaction of the H2 molecule with carbon nanostructures: A DFT study

Publikationen: Thesis / Studienabschlussarbeiten und HabilitationsschriftenMasterarbeit

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Interaction of the H2 molecule with carbon nanostructures: A DFT study. / Nöger, Dominik.
2018.

Publikationen: Thesis / Studienabschlussarbeiten und HabilitationsschriftenMasterarbeit

Harvard

Nöger, D 2018, 'Interaction of the H2 molecule with carbon nanostructures: A DFT study', Dipl.-Ing., Montanuniversität Leoben (000).

APA

Nöger, D. (2018). Interaction of the H2 molecule with carbon nanostructures: A DFT study. [Masterarbeit, Montanuniversität Leoben (000)].

Bibtex - Download

@mastersthesis{d782efeac30645b093986bffbc714681,
title = "Interaction of the H2 molecule with carbon nanostructures: A DFT study",
abstract = "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-Sch{\"a}ffler (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.",
keywords = "Density Functional Theory, DFT, hydrogen, graphene, graphite, carbon, nanotubes, adsorption, physisorption, Dichtefunktionaltheorie, DFT, Wasserstoff, Graphen, Graphit, Kohlenstoff, Nanor{\"o}hrchen, Adsorption, Physisorption",
author = "Dominik N{\"o}ger",
note = "no embargo",
year = "2018",
language = "English",
school = "Montanuniversitaet Leoben (000)",

}

RIS (suitable for import to EndNote) - Download

TY - THES

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 -