Design Principles for Metal-Coordinated Frameworks as Electrocatalysts for Energy Storage and Conversion
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 …
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Date:
December 2018
Creator:
Lin, Chun-Yu
Partner:
UNT Libraries