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

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.

Grantor dc:publisher

Wake Forest University

Year dc:date.issued

2016

Author dc:creator

• Arter, Calvin

• Density Functional Theory

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10339/59283

OAI identifier oai:identifier

oai:wakespace.lib.wfu.edu:10339/59283