Item Details

abstract

The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A two-fold solution to reversing the effects from anthropogenic climate change involves finding a clean alternative fuel source and mitigating the amount of greenhouse gases that will be continued to be produced and those that are already in the atmosphere. I present work in this thesis that is able to address both problems. Metal organic framework (MOF) materials are highly-tunable porous materials with affinities toward small-molecule uptake. In particular, I look to study and improve a particular MOF, i.e. MOF74, as a viable hydrogen storage material and carbon capture tool. This is done through first-principles calculations with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74.

subject

Density Functional Theory

Electronic Structure

Gas Sequestration

Hydrogen Storage

Metal Organic Framework

contributor

Arter, Calvin (author)

Thonhauser, Timo (committee chair)

Holzwarth, Natalie (committee member)

Jurchescu, Oana (committee member)

date

2016-05-21T08:35:40Z (accessioned)

2018-05-20T08:30:13Z (available)

2016 (issued)

degree

Physics (discipline)

embargo

2018-05-20 (terms)

identifier

http://hdl.handle.net/10339/59283 (uri)

language

en (iso)

publisher

Wake Forest University

title

FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS

type

Thesis