東華大學圖書館 |

語系: 繁體中文

說明(常見問題)

回圖書館首頁

手機版館藏查詢

登入

回首頁 到查詢結果 [ null ]

切換: 標籤 | MARC模式 | ISBD

Energy Conversion Materials: Computa...

Brea, Courtney,

FindBook

Google Book

Amazon

博客來

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

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications // Courtney Brea.
作者:	Brea, Courtney,
面頁冊數:	1 electronic resource (124 pages)
附註:	Source: Dissertations Abstracts International, Volume: 86-11, Section: A.
Contained By:	Dissertations Abstracts International86-11A.
標題:	Nanoscience. -
電子資源:	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 /
LDR:03798nmm a22004573i 4500 001 2434879
005 20251001062546.5
006 m o d
007 cr|nu||||||||
008 261011s2025 miu||||||m |||||||eng d
020 $a 9798315757719
035 $a (MiAaPQD)AAI31998506
035 $a AAI31998506
040 $a MiAaPQD $b eng $c MiAaPQD $e rda
100 1 $a Brea, Courtney, $e author. $0 (orcid)0009-0001-0204-7422 $3 3825013
245 1 0 $a Energy Conversion Materials: Computational Design of Electrocatalysts Toward Sustainable Energy Applications / $c Courtney Brea.
264 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2025
300 $a 1 electronic resource (124 pages)
336 $a text $b txt $2 rdacontent
337 $a computer $b c $2 rdamedia
338 $a online resource $b cr $2 rdacarrier
500 $a Source: Dissertations Abstracts International, Volume: 86-11, Section: A.
500 $a Advisors: Jang, Seogjoo J.; Hu, Guoxiang Committee members: Wang, Chen; O'Brien, Stephen.
502 $b Ph.D. $c City University of New York $d 2025.
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.
546 $a English
590 $a School code: 0046
650 4 $a Nanoscience. $3 587832
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
690 $a 0565
690 $a 0640
690 $a 0485
690 $a 0791
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.
790 $a 0046
791 $a Ph.D.
792 $a 2025
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31998506