利用單原子及缺陷進行表面修飾以提升光催化活性及其機制探討

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研究生：	阮國段 Nguyen, Quoc Thang
論文名稱：	利用單原子及缺陷進行表面修飾以提升光催化活性及其機制探討 Surface Engineering with Single Atoms and Defects Toward Enhanced Photocatalytic Activity and Mechanistic Insights
指導教授：	陳貴賢 Chen, Kuei-Hsien 林麗瓊 Chen, Li-Chyong 李志浩 Lee, Chih-Hao
口試委員:	吳恆良 Wu, Heng-Liang 吳紀聖 Wu, Chi-Sheng 方牧懷 Fang, Mu-Huai
學位類別：	博士 Doctor
系所名稱：	原子科學院 - 工程與系統科學系 Department of Engineering and System Science
論文出版年：	2025
畢業學年度：	113
語文別：	英文
論文頁數：	121
中文關鍵詞：	單原子、空缺、Bi2WO6 、NO去除、CO2還原
外文關鍵詞：	single atoms, vacancies, Bi2WO6, NO removal, CO2 reduction
相關次數：	點閱：3 下載：0
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單原子支撐的金屬氧化物正成為解決環境挑戰和永續能源生產的解決方案。在這項研究中，我們合成了過渡金屬單原子（Fe和Ni）與氧空缺共同修飾的Bi2WO6光催化劑，並展示了其在光催化CO2還原和NO去除方面的潛力。Fe修飾的Bi2WO6在將CO2轉化為CO方面展現了卓越的還原效率，其還原效率高達36.78 μmol∙g−1，並且具有出色的NO去除性能，其中NO2轉化率僅為0.37%。Fe單原子與氧空缺的共存，在穩定NO2中間體方面發揮了重要作用，促使其進一步轉化為NO3‒。與此同時，Bi2WO6表面Ni單原子和氧空缺的最佳比例降低了關鍵的COOH中間體形成和脫水反應的能障，實現了創紀錄的CO產生效率53.49 µmol∙g‒1，超越了其他Bi2WO6類光催化劑在氣相CO2光還原中的表現。通過臨場X射線吸收光譜、臨場紅外漫反射光譜 (in-situ DRIFTS) 和電子順磁共振自旋捕獲技術，我們對於機制有更深層的了解，揭示了單原子活性位點和氧空缺在穩定中間體和促進關鍵反應步驟中的關鍵作用。本研究突顯了單原子與表面氧空缺在調節光催化途徑中的協同作用，為永續能源以及環境修復技術的進步開啟了新的篇章。

Single-atom-supported metal oxides are emerging as a promising solution for addressing environmental challenges and sustainable energy production. In this study, we report the synthesis of transition metal single atoms (Fe and Ni) and oxygen vacancies co-modified Bi2WO6 photocatalysts, demonstrating their potential in photocatalytic CO2 reduction and NO removal. The Fe-modified Bi2WO6 achieves an impressive CO2-to-CO reduction efficiency of 36.78 μmol∙g−1 and outstanding NO removal performance with a remarkably low NO2 conversion of just 0.37%. The co-presence of Fe single atoms and induced oxygen vacancies plays an important role in stabilizing the NO2 intermediate for its further conversion into NO3‒. Meanwhile, an optimal ratio of Ni single atoms and oxygen vacancies on Bi2WO6’s surface reduces the energy barrier for the formation and dehydration of a key COOH intermediate, achieving a record-high CO production efficiency of 53.49 µmol∙g‒1, surpassing other Bi2WO6-based catalysts for gas-phase CO2 photoreduction. Mechanistic insights are provided through in-situ X-ray absorption spectroscopy, in-situ diffuse reflectance infrared Fourier transform spectroscopy, and electron paramagnetic resonance spin trapping tests revealing the pivotal role of single-atom active sites and oxygen vacancies in stabilizing intermediates and facilitating key reaction steps. This work highlights the synergy between single atoms and surface oxygen vacancies in tuning photocatalytic pathways, paving the way for advancements in sustainable energy and environmental remediation technologies.

Table of contents
摘 要 i
Abstract iii
Acknowledgement v
Table of contents vi
List of abbreviations ix
List of figures in the main text xi
List of figures in Appendix A xvi
List of figures in Appendix B xvii
List of tables in Appendix A xix
List of tables in Appendix B xx
Chapter 1. Introduction 1
1.1.    Photocatalytic CO2 reduction: principles, challenges, and solutions 1
1.2.    Surface modification with single atoms and defects to enhance photocatalytic CO2 reduction activity and uncover mechanistic insights 4
Chapter 2. Modified Bi2WO6 with Fe single atoms and induced oxygen vacancies for enhancing photocatalytic CO2 reduction and NO removal with minimized detrimental side products 8
2.1.    Motivation 8
2.2.    Experimental section and characterization techniques 9
2.2.1.    Chemicals and materials 9
2.2.2.    Synthesis of Fe-Bi2WO6 10
2.2.3.    Techniques for characterization of material property 10
2.2.4.    Experiments for assessing photocatalytic activity 12
2.2.4.1.    Photocatalytic CO2 reduction experiment 13
2.2.4.2.    The photocatalytic NO removal experiment 13
2.2.5.    Computational method 15
2.3.    Results and discussion 17
2.3.1.    Material properties study 17
2.3.2.    Evaluation of photocatalytic activity and mechanistic insights 28
2.3.2.1.    Photocatalytic CO2 reduction 28
2.3.2.2.    Photocatalytic NO removal 34
2.4.    Summary for the first study 43
Chapter 3. Rationally Engineering Surface-Active Sites of Bi2WO6 for Regulating COOH Intermediate of Solar-Driven CO2-to-CO Conversion 44
3.1.    Motivation 44
3.2.    Experimental methods and characterization techniques    45
3.2.1.    Chemicals and materials 45
3.2.2.    Preparation of materials 45
3.2.3.    Techniques for characterization of material property 47
3.2.4.    Photocatalytic CO2 reduction experiment 48
3.2.5.    Computational method 48
3.3.    Results and discussion 49
3.3.1.    Material’s properties study 49
3.3.2.    Photocatalytic CO2 reduction activity and mechanism insights 60
3.4.    Summary for the second study 76
Chapter 4. General conclusion and perspective development direction    77
4.1.    General conclusion 77
4.2.    Perspective research development directions 78
References 84
Appendices 98
Appendix A: Supporting Information for Chapter 2 98
Appendix B: Supporting Information for Chapter 3 108
Publications and contributions 120
Awards and academic activities 121


                                

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