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Energy Conversion Materials: Computa...

Brea, Courtney,

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Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications // Courtney Brea.
Author:	Brea, Courtney,
Description:	1 electronic resource (124 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-11, Section: A.
Contained By:	Dissertations Abstracts International86-11A.
Subject:	Nanoscience. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31998506
ISBN:	9798315757719

Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications /
Brea, Courtney,

Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications /Courtney Brea. - 1 electronic resource (124 pages)

Source: Dissertations Abstracts International, Volume: 86-11, Section: A.

As the global-scale need for sustainable energy technologies emerges due to anthropogenic climate change, electrocatalysis plays a crucial role in facilitating many sustainable processes. Several heterogenous cathode materials can perform different electrochemical activities using water, oxygen, hydrogen, carbon dioxide to deliver renewable electricity and value-added chemicals. By using the density functional theory method, it is possible to explore the structural and electronic properties that govern a catalysts' activity and selectivity. In this thesis, we start by exploring 48 reconstructed transition metal dichalcogenides edges (MX2, M = Mo, W; X = S, Se, Te) for carbon dioxide reduction reaction as an alternative to copper-based catalysts. Stabilities of all the reconstructed edges are calculated, followed by the binding energies of key reaction intermediates with a focus on the scaling relationship. Unlike Cu-based catalysts, we observe breaking of the linear scaling relationship for TMDCs, offering lower over-potentials and high selectivity. Fabrication of the reconstructed edges were explored using a controlled atomic fabrication method, delivering realizable stable structures with calculations performed to confirm the experimental findings. We shift to dual atom catalysts as alternatives to Pt-based catalysts for oxygen reduction. Starting with FeCu-N-C, we developed a computational workflow integrating configuration generation, microkinetic modeling and mechanistic pathways to provide design principles for high performing DACs. We further extended our method to explore a larger chemical space that includes 186 heteronuclear DACs (Fe-M2-N-C) where M2 are the later 3d transition metals Mn, Zn, Co, Ni, Fe, Cu, and 5d Pt, establishing a descriptor-based approach to identify DACs which outperform Pt (111). Finally, regenerative materials toward methane reform and electrolysis were investigated as alternatives to pure Ni catalysts. To improve DRM, we studied how the NiAu stoichiometry on Au-doped LaNiO3 affects the activation of methane at the surface. For SOEC applications, we examined the catalytic performance of Ni-doped LaFeO3 for electrolysis in the presence of sulfur contaminates.

English

ISBN: 9798315757719Subjects--Topical Terms:

587832
Nanoscience.
Subjects--Index Terms:

Dual atom catalysts

Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications /
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520 $a As the global-scale need for sustainable energy technologies emerges due to anthropogenic climate change, electrocatalysis plays a crucial role in facilitating many sustainable processes. Several heterogenous cathode materials can perform different electrochemical activities using water, oxygen, hydrogen, carbon dioxide to deliver renewable electricity and value-added chemicals. By using the density functional theory method, it is possible to explore the structural and electronic properties that govern a catalysts' activity and selectivity. In this thesis, we start by exploring 48 reconstructed transition metal dichalcogenides edges (MX2, M = Mo, W; X = S, Se, Te) for carbon dioxide reduction reaction as an alternative to copper-based catalysts. Stabilities of all the reconstructed edges are calculated, followed by the binding energies of key reaction intermediates with a focus on the scaling relationship. Unlike Cu-based catalysts, we observe breaking of the linear scaling relationship for TMDCs, offering lower over-potentials and high selectivity. Fabrication of the reconstructed edges were explored using a controlled atomic fabrication method, delivering realizable stable structures with calculations performed to confirm the experimental findings. We shift to dual atom catalysts as alternatives to Pt-based catalysts for oxygen reduction. Starting with FeCu-N-C, we developed a computational workflow integrating configuration generation, microkinetic modeling and mechanistic pathways to provide design principles for high performing DACs. We further extended our method to explore a larger chemical space that includes 186 heteronuclear DACs (Fe-M2-N-C) where M2 are the later 3d transition metals Mn, Zn, Co, Ni, Fe, Cu, and 5d Pt, establishing a descriptor-based approach to identify DACs which outperform Pt (111). Finally, regenerative materials toward methane reform and electrolysis were investigated as alternatives to pure Ni catalysts. To improve DRM, we studied how the NiAu stoichiometry on Au-doped LaNiO3 affects the activation of methane at the surface. For SOEC applications, we examined the catalytic performance of Ni-doped LaFeO3 for electrolysis in the presence of sulfur contaminates.
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650 4 $a Chemistry. $3 516420
650 4 $a Energy. $3 876794
650 4 $a Sustainability. $3 1029978
653 $a Dual atom catalysts
653 $a Electrocatalysis
653 $a Regenerative perovskites
653 $a Renewables
653 $a Transition metal dichalcogenides
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690 $a 0640
690 $a 0485
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710 2 $a City University of New York. $b Chemistry. $e degree granting institution. $3 3824606
720 1 $a Jang, Seogjoo J. $e degree supervisor.
720 1 $a Hu, Guoxiang $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-11A.
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791 $a Ph.D.
792 $a 2025
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