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

Dominik Nöger

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

Titel in Übersetzung: Wechselwirkung zwischen Kohlenstoffnanostrukturen und dem Wasserstoffmolekül: Eine DFT Studie

Dominik Nöger

Lehrstuhl für Metallkunde (420)

Publikation: Thesis / Studienabschlussarbeiten und Habilitationsschriften › Masterarbeit

209 Downloads (Pure)

Abstract

Während der langen Suche nach Materialien für die Speicherung von Wasserstoff, haben sich besonders Graphen und Kohlenstoffnanoröhrchen als potentielle Kandidaten hervorgetan. Die Vorteile dieser Materialien liegen auf der Hand. Zum ersten eine große spezifische Oberfläche auf der Wasserstoff adsorbiert werden kannn, niedrige Preise im Vergleich zu Metallhydraten, sowie weltweite Vorkommen, um nur einige Vorteile zu nennen. Zum zweiten kann die Sicherheit im Gegensatz zu existierenden Lösungen erhöht werden. Aus diesen Gründen wurden bereits viele theoretische und experimentelle Studien durchgeführt. Nach einer Benchmark-Studie von verschiedenen van-der-Waals Korrekturen für Generalized Gradient Approximation (GGA) Funktionale, setzt die hier präsentierte Dichtefunktionaltheorie- (DFT) Studie eine Korrektur nach Tkatchenko-Schäffler (TS) ein, um den Einfluss von Leerstellen und Stone-Wales Defekten in Graphen auf das Physisorptionsverhalten von Wasserstoff zu untersuchen. Weiters wird der Einfluss des Durchmessers von Kohlenstoffnanoröhrchen, sowie deren Geometrie (zigzag & armchair) auf die Wechselwirkungsenergien mit dem H2 Molekül präsentiert.

Titel in Übersetzung	Wechselwirkung zwischen Kohlenstoffnanostrukturen und dem Wasserstoffmolekül: Eine DFT Studie
Originalsprache	Englisch
Qualifikation	Dipl.-Ing.
Gradverleihende Hochschule	Montanuniversität
Betreuer/-in / Berater/-in	Holec, David, Betreuer (intern)
Datum der Bewilligung	14 Dez. 2018
Publikationsstatus	Veröffentlicht - 2018

Bibliographische Notiz

nicht gesperrt

Schlagwörter

Dichtefunktionaltheorie
DFT
Wasserstoff
Graphen
Graphit
Kohlenstoff
Nanoröhrchen
Adsorption
Physisorption

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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.",

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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.

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