2026-09-22T08:54:01Zhttps://wakespace.lib.wfu.edu/server/oai/request

oai:null:10339/592832026-09-02T09:45:13Zcom_10339_14934col_10339_38132

Arter, Calvin 2016-05-21T08:35:40Z 2018-05-20T08:30:13Z 2016 https://wakespace.lib.wfu.edu/handle/10339/59283 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. en Wake Forest University Density Functional Theory Electronic Structure Gas Sequestration Hydrogen Storage Metal Organic Framework FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS Thesis Thonhauser, Timo Holzwarth, Natalie Jurchescu, Oana Physics 2018-05-20 open.access