Understanding and Improving Hydrogen Storage Materials with Density Functional Theory Methods

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.

Grantor dc:publisher

Wake Forest University

Year dc:date.issued

2017

Author dc:creator

• Welchman, Evan

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10339/82242

OAI identifier oai:identifier

oai:wakespace.lib.wfu.edu:10339/82242