Tags: DFT

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  1. Computational Characterization of Disordered Metal-Organic Frameworks

    29 May 2019 | Contributor(s):: Han, Rebecca

    Advisors: David S Sholl, Ryan P Lively, Krista S Walton, Angus P Wilkinson, Sankar NairMetal-organic frameworks (MOFs) are a class of crystalline nanoporous adsorbents with numerous applications due to their highly tunable physical and chemical properties. However, MOFs are limited by their...

  2. On the Strain Engineering of Graphene

    27 Aug 2018 | Contributor(s):: Kerszberg, Nicolas

    Advisors: Phanish Suryanarayana, Ting Zhu, Markus KindermannGraphene is renowned for its extraordinary mechanical, electronic, optical, and thermal properties. However, the absence of a band-gap limits its usefulness in practicalapplications. If it were possible to engineer graphene to exhibit a...

  3. High Quality Computational Screening of Metal-Organic Frameworks for Contaminant Removal

    22 Aug 2016 | Contributor(s):: Nazarian, Dalar

    Advisors: David S Sholl, Krista Walton, Ryan Lively, Angus Wilkinson, Ganesh PrabakaranHigh-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been performed for separation applications using selective adsorption. First, a MOF-specific benchmarking study of...

  4. First Principles Approach to Understanding Stability and Phase Transitions of Metal A(II)B(IV)hexafluorides

    23 Nov 2015 | Contributor(s):: Pueschel, Charles A.

    Advisors: David S. Sholl, Angus P. Wilkinson, Martin MaldovanM.S.

  5. Computational Study of Intermetallic and Alloy Membranes for Hydrogen Separation

    22 May 2014 | Contributor(s):: Chandrasekhar, Nita

    Advisors: David S. Sholl, Christopher W. Jones, David Sherrill, Michael A. Filler, Andrei G. FedorovMetal membranes are useful for hydrogen separation from mixed gas streams. They can exhibit perfect selectivity for hydrogen. However, in order to be commercially viable, in addition to providing...

  6. Computational Modeling of Materials in Polymer Electrolyte Membrane Fuel Cells

    16 Sep 2013 | Contributor(s):: Brunello, Giuseppe

    Advisors: Seung Soon Jang, Faisal Alamgir, Thomas H. Sanders, David S. Sholl, David G. BucknallFuel cells have the potential to change the energy paradigm by allowing more efficient use of energy. In particular, Polymer Electrolyte Membrane Fuel Cells (PEMFC) are interesting because they are low...