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DTSTART;TZID=America/New_York:20210610T090000
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CREATED:20210608T172927Z
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SUMMARY:CBE PhD Dissertation Defense | Understanding and Predicting the Chemical Properties of Complex Oxides using First-principles Methods
DESCRIPTION:Abstract: \nTransition metal oxides are at the forefront of several applications in catalysis\, energy conversion and storage\, and are bound to play a pivotal role in our transition to a sustainable energy future. However\, vast differences in the electronic structure among different transition metal oxides make them highly complex materials to understand and predict chemical properties for a given application. The results of this thesis aims at providing some insights into bettering our understanding of these complex oxides through a first-principles approach\, and also provides paths to improve the predictability of chemical properties as it pertains to heterogeneous catalysis. Through the extensive use of density-functional theory calculations\, a detailed analysis of the electronic structure\, and ab-initio molecular dynamics coupled with enhanced sampling methods\, this thesis aims at better understanding perovskite and rutile oxides for their applications as electrocatalysts in water-splitting and as catalyst supports in thermal catalytic applications.
URL:https://seasevents.nmsdev7.com/event/cbe-phd-dissertation-defense-understanding-and-predicting-the-chemical-properties-of-complex-oxides-using-first-principles-methods/
LOCATION:Zoom – Email CBE for link
CATEGORIES:Doctoral,Graduate,Dissertation or Thesis Defense
ORGANIZER;CN="Chemical and Biomolecular Engineering":MAILTO:cbemail@seas.upenn.edu
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