Optimizing the efficiency and cost of catalysts for sustainable energy applications : First-Principles Density Functional Theory studies
Author(s)Liu, Yusu,Ph.D.Massachusetts Institute of Technology.
Massachusetts Institute of Technology. Department of Materials Science and Engineering.
Jeffrey C. Grossman.
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In this thesis, I tackled, on two key fronts, the challenge of designing optimal catalysts for a sustainable future built on renewables. On the efficiency front, I studied electrochemical water-splitting, a reaction important for on-demand renewable energy conversion. I presented the electronic origin and feasibility of surface lattice oxygen participation during the kinetic bottleneck of the water-splitting reaction on perovskites with competing reactions, solvent effects and vacancy effects. On the cost reduction front, I provided design guidelines based on electronic structure modifications that employ core-shell nanoparticle architectures to reduce the loading of expensive noble metal catalysts.
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2019Cataloged from PDF version of thesis.Includes bibliographical references (pages 113-130).
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology
Materials Science and Engineering.