Design Principles for Metal-Coordinated Frameworks as Electrocatalysts for Energy Storage and Conversion

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In this dissertation, density functional theory calculations are performed to calculate the thermodynamic and electrochemical properties of metal coordinated frameworks for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Gibb's free energy, overpotential, charge transfer and ligands effect are evaluated. The charge transfer analysis shows the positive charges on the metal coordinated frameworks play an essential role in improving the electrochemical properties of the metal coordinated frameworks. Based on the calculations, design principles are introduced to rationally design and predict the electrochemical properties of metal coordinated frameworks as efficient catalysts for ORR and OER. An intrinsic descriptor is discovered ... continued below

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Lin, Chun Yu December 2018.

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  • Lin, Chun Yu

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Description

In this dissertation, density functional theory calculations are performed to calculate the thermodynamic and electrochemical properties of metal coordinated frameworks for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Gibb's free energy, overpotential, charge transfer and ligands effect are evaluated. The charge transfer analysis shows the positive charges on the metal coordinated frameworks play an essential role in improving the electrochemical properties of the metal coordinated frameworks. Based on the calculations, design principles are introduced to rationally design and predict the electrochemical properties of metal coordinated frameworks as efficient catalysts for ORR and OER. An intrinsic descriptor is discovered for the first time, which can be used as a materials parameter for rational design of the metal coordinated frameworks for energy storage and conversion. The success of the design principles provides a better understanding of the mechanism behind ORR and OER and a screening approach for the best catalyst for energy storage and conversion.

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  • December 2018

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  • Jan. 19, 2019, 9:34 p.m.

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Lin, Chun Yu. Design Principles for Metal-Coordinated Frameworks as Electrocatalysts for Energy Storage and Conversion, dissertation, December 2018; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc1404610/: accessed February 17, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .