Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor | Department of Applied Physics | en_US |
| dc.contributor.advisor | Yang, Ming (AP) | en_US |
| dc.contributor.advisor | Huang, Haitao (AP) | en_US |
| dc.creator | Ding, Keda | - |
| dc.identifier.uri | https://theses.lib.polyu.edu.hk/handle/200/14476 | - |
| dc.language | English | en_US |
| dc.publisher | Hong Kong Polytechnic University | en_US |
| dc.rights | All rights reserved | en_US |
| dc.title | Atomic-scale engineering and mechanistic insights into next-generation electrocatalysts : a computational perspective | en_US |
| dcterms.abstract | This work systematically investigates the electronic structure and catalytic performance of advanced electrocatalyst systems across three representative platforms: curved and vacancy-engineered MoS₂ for the hydrogen evolution reaction (HER), heteronuclear Fe-Co single-atom catalysts (SACs) for the oxygen reduction reaction (ORR), and geminal Cu atom-doped polymeric carbon nitride (Cu/PCN) for CO reduction reaction (CORR). Through in-depth first-principles calculations, we reveal that engineering curvature and sulfur vacancies in MoS₂ narrows the band gap and optimizes the density of states near the Fermi level, which significantly enhancing HER activity. For Fe-Co SACs on 4-fold nitrogen embedded on graphene (FeN₄-C and CoN₄-C), our study illustrates the importance of the loading effect in heteronuclear SACs; and identify the best ORR performance around 16.8% wt. In the case of Cu/PCN, detailed electronic and thermodynamic analyses uncover the mechanisms underlying C₁ (methanol) versus C₂ (ethylene glycol) product selectivity; high concentrations of geminal Cu and CO availability favoring ethylene glycol formation. These findings reveal the atomic-scale engineering and mechanistic insights for the next-generation electrocatalysts. | en_US |
| dcterms.extent | iv, 159 pages : color illustrations | en_US |
| dcterms.isPartOf | PolyU Electronic Theses | en_US |
| dcterms.issued | 2026 | en_US |
| dcterms.educationalLevel | Ph.D. | en_US |
| dcterms.educationalLevel | All Doctorate | en_US |
| dcterms.accessRights | open access | en_US |
Copyright Undertaking
As a bona fide Library user, I declare that:
- I will abide by the rules and legal ordinances governing copyright regarding the use of the Database.
- I will use the Database for the purpose of my research or private study only and not for circulation or further reproduction or any other purpose.
- I agree to indemnify and hold the University harmless from and against any loss, damage, cost, liability or expenses arising from copyright infringement or unauthorized usage.
By downloading any item(s) listed above, you acknowledge that you have read and understood the copyright undertaking as stated above, and agree to be bound by all of its terms.
Please use this identifier to cite or link to this item:
https://theses.lib.polyu.edu.hk/handle/200/14476