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Understanding and Improving Hydrogen Storage Materials with Density Functional Theory Methods

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abstract
This work outlines some of the current issues driving the development of methods for using hydrogen as an energy carrier. I argue that suitably storing hydrogen is the key technological challenge to this effort. I describe the technical requirements for what constitutes a suitable hydrogen storage material and explain the three primary mecha- nisms by which these materials can operate. In many cases, the relevant physical and electronic properties of these materials can be modeled computationally with density functional theory, and I describe some of the myriad assumptions and methods necessary to do that.
subject
contributor
Welchman, Evan (author)
Thonhauser, Timo (committee chair)
Salam, Akbar (committee member)
Cho, Samuel (committee member)
Jurchescu, Oana D (committee member)
Holzwarth, Natalie A W (committee member)
date
2017-06-15T08:36:12Z (accessioned)
2018-06-14T08:30:13Z (available)
2017 (issued)
degree
Physics (discipline)
embargo
2018-06-14 (terms)
identifier
http://hdl.handle.net/10339/82242 (uri)
language
en (iso)
publisher
Wake Forest University
title
Understanding and Improving Hydrogen Storage Materials with Density Functional Theory Methods
type
Dissertation

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