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Physisorption Processes on Graphene Related Surfaces with Applications to Solid State Hydrogen Storage.

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Title:Physisorption Processes on Graphene Related Surfaces with Applications to Solid State Hydrogen Storage.
Authors:Squire, Christian
Contributors:Chemistry (department)
Date Issued:Dec 2017
Publisher:University of Hawaiʻi at Mānoa
Abstract:This thesis investigates physisorption interactions of molecular hydrogen on graphene surfaces.
The structure of graphene is outlined, followed by an overview of hydrogen storage
materials. Focusing on hydrogen storage in a lightweight solid state material, molecular
hydrogen is rst adsorbed onto a pure graphene surface and the binding energy of the
physically adsorbed molecule is calculated using two di erent computational methods. In
a primary cluster approach, polycyclic aromatic hydrocarbons (PAHs) are used as approximations
to graphene. In the SLAB approach, periodic boundary conditions are used to
represent an in nite graphene sheet in repeating units.
A series of small molecules, including H2, are adsorbed on graphene and their corresponding
physisorption energies are calculated. The results of the two methods are compared to
develop a reliable yet e cient computational approach to lightweight physisorption systems.
Then, lightweight alkali metals, halogens, and corresponding alkali halides are adsorbed
onto graphene and their physisorption energies are calculated. Molecular hydrogen is then
adsorbed to these structures and its physisorbed energy is reevaluated.
LiF is shown to increase the magnitude of the H2 PSE to -15.3 kJ/mol as a result of 2
adsorbed H2 molecules, NaF is shown to increase the magnitude of the H2 PSE to -17.8
kJ/mol as a result of 3 adsorbed H2 molecules, LiCl is shown to increase the magnitude
of the H2 PSE to -11.7 kJ/mol as a result of 4 adsorbed H2 molecules, and NaCl is shown
to increase the magnitude of the H2 PSE to -10.3 kJ/mol as a result of 6 adsorbed H2
molecules. To our knowledge, this series of calculations has not been performed. These
results provide potential novel coadsorbants that will increase the binding energy of the
intact hydrogen molecule. The results can be used to propose a novel lightweight solidstate
hydrogen storage system.
Description:M.S. Thesis. University of Hawaiʻi at Mānoa 2017.
URI:http://hdl.handle.net/10125/62250
Rights:All UHM dissertations and theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission from the copyright owner.
Appears in Collections: M.S. - Chemistry


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