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Theoretical Routes to Advance Oxygen Electrocatalysis for Energy Conversion.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical Routes to Advance Oxygen Electrocatalysis for Energy Conversion./
作者:	Patel, Anjli M.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
面頁冊數:	152 p.
附註:	Source: Dissertations Abstracts International, Volume: 83-05, Section: B.
Contained By:	Dissertations Abstracts International83-05B.
標題:	Energy. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28688403
ISBN:	9798544204657

Theoretical Routes to Advance Oxygen Electrocatalysis for Energy Conversion.
Patel, Anjli M.

Theoretical Routes to Advance Oxygen Electrocatalysis for Energy Conversion. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 152 p.

Source: Dissertations Abstracts International, Volume: 83-05, Section: B.

Thesis (Ph.D.)--Stanford University, 2021.

This item must not be sold to any third party vendors.

Developing sustainable energy technologies is an essential step towards addressing climate change, which remains one of the greatest global challenges of our times. Electrochemistry o↵ers a promising avenue to convert variable renewable energy (VRE), like solar and wind energy, into reliable carbonneutral fuels, such as H2. However, widespread adoption of electrochemical routes of sustainable energy conversion necessitates the development of active, stable, and selective catalysts that are economically viable. In this thesis, we explore various aspects of catalyst design from a theoretical perspective with a focus on electrochemical oxygen reduction (ORR) and evolution (OER). ORR is the rate-limiting reaction of hydrogen fuel cells, which convert H2 fuel and O2 into water and electrical energy. OER limits the overall eciency of the opposite process in water electrolyzers. To consider approaches to improve catalyst design for these and other electrochemical processes, we first apply density functional theory (DFT) to evaluate the promise of single atom catalysts to achieve high theoretical activity towards ORR and circumvent fundamental activity limitations through strategic design. We then turn our attention to stability considerations by implementing a pre-processing algorithm within the Pymatgen code to improve the eciency of Pourbaix diagram construction for increasingly complex materials. We apply this algorithm to extract stability trends for a wide range of ternary oxides and build predictive models. By investigating the impacts of catalyst dissolution on activity for Ru-based pyrochlores for OER, we also combine activity and stability considerations to gain a more complete understanding of catalyst performance. Finally, we focus on kinetic modeling of electrochemical steps by studying generalizable trends in activation barriers for proton coupled electron transfers (PCET). We find that these barrier heights are largely governed by the identity of the proton acceptor, which can have profound impacts on simplifying microkinetic modeling and analyzing reaction pathways. Collectively, our findings shine light on thermodynamic activity, stability, and kinetic treatment of catalysts for oxygen electrochemistry.

ISBN: 9798544204657Subjects--Topical Terms:

876794
Energy.

Theoretical Routes to Advance Oxygen Electrocatalysis for Energy Conversion.
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