電催化水分解被視為發展綠色氫能的重要技術，其中陽極端產氧反應（oxygen evolution reaction, OER）因涉及四電子-質子耦合轉移、多個反應中間體的轉化以及反應中間體需形成具有高能障的O－O鍵，而使其通常具有緩慢反應動力學與較高的反應過電位，成為限制整體水分解效率的主要瓶頸。為提升 OER 催化效率，本研究以共價有機框架 TpTG 作為金屬離子配位平台，利用其框架中 N/O 配位位點導入 Co、Fe、Ni 等過渡金屬離子，製備單金屬、雙金屬與三金屬配位之 M-TpTG 材料，並探討多金屬離子配位對電催化產氧反應效率之影響。
本研究透過溶劑熱法成功合成 TpTG 共價有機框架，並進一步藉由後合成金屬化與取代法配位不同金屬離子。結構與化學態分析結果顯示，金屬配位後 TpTG 主要分子框架與晶相結構仍可維持，且 Co、Fe、Ni 可均勻分散於 COF 中，未觀察到明顯金屬團聚現象。XPS 分析顯示，金屬導入後 N 1s 與 O 1s 峰位產生位移與峰形變化，代表 TpTG 中 N/O 位點之電子環境受到金屬離子影響，支持金屬離子與部分 N/O 配位位點產生配位或電子交互作用。
電化學測試結果顯示，金屬配位後之 M-TpTG 相較於未配位 TpTG 具有更佳的 OER 活性，其中多金屬配位系統展現較單金屬系統更優異的產氧反應表現，顯示不同金屬中心之間可能存在協同催化效應。EIS 分析亦指出，金屬離子配位可降低界面電荷轉移阻抗，提升電荷傳輸效率。OER 前後 Raman 光譜進一步顯示，反應後樣品可能生成 M–OOH 類金屬氧羥化物活性相，說明金屬配位中心於 OER 過程中可能發生活化或表面重構。
為進一步釐清多金屬配位提升 OER 活性的機制，本研究利用 CASTEP 進行密度泛函理論計算。Gibbs free energy 能階圖分析顯示，不同金屬配位環境會顯著影響 M–OH、M–O 與 M–OOH 等 OER 中間體之吸附自由能，其中 Co/Ni-TpTG 具有較低理論過電位，顯示雙金屬配位可使 OER 反應自由能分布更趨均衡。PDOS 與 NCI 分析進一步指出，多金屬配位可透過金屬間電子交互作用與 COF 周圍弱交互作用調控中間體吸附行為，進而降低反應能障。
綜合而言，本研究證明 TpTG 共價有機框架可作為有效的金屬離子配位平台，透過 Co、Fe、Ni 多金屬離子配位可提升金屬中心的催化活性、調控 N/O 位點電子環境，並藉由多金屬協同效應改善 OER 中間體吸附自由能與電荷轉移行為，進而提升電催化產氧反應效率。本研究建立了 COF 配位環境、多金屬電子交互作用、OER 中間體吸附自由能與產氧效率提升之間的關聯，為後續開發高效且低成本之非貴金屬 OER 電催化材料提供設計參考。

Electrocatalytic water splitting is regarded as an important technology for the development of green hydrogen energy. However, the anodic oxygen evolution reaction (OER) generally exhibits sluggish reaction kinetics and requires a relatively high overpotential because it involves four proton-coupled electron-transfer steps, the conversion of multiple reaction intermediates, and the formation of an O–O bond with a high energy barrier. Consequently, the OER is considered the primary bottleneck limiting the overall efficiency of water splitting. To enhance OER catalytic performance, this study employed the covalent organic framework TpTG as a metal-ion coordination platform. Co, Fe, and Ni transition-metal ions were introduced through the N/O coordination sites within the framework to prepare monometallic, bimetallic, and trimetallic M-TpTG materials, and the effects of multimetal-ion coordination on electrocatalytic OER performance were investigated.
In this study, the TpTG covalent organic framework was successfully synthesized via a solvothermal method, followed by the coordination of different metal ions through post-synthetic metallation and substitution processes. Structural and chemical-state analyses showed that the principal molecular framework and crystalline structure of TpTG were retained after metal coordination. Co, Fe, and Ni were uniformly dispersed throughout the COF, with no evident metal aggregation observed. X-ray photoelectron spectroscopy (XPS) revealed shifts in the N 1s and O 1s peak positions and changes in their spectral profiles after metal incorporation, indicating that the electronic environments of the N/O sites in TpTG were influenced by the metal ions. These results support the presence of coordination or electronic interactions between the metal ions and some of the N/O coordination sites.
Electrochemical measurements demonstrated that the metal-coordinated M-TpTG materials exhibited higher OER activity than pristine TpTG. In particular, the multimetallic systems showed superior OER performance compared with the monometallic systems, suggesting possible synergistic catalytic effects among the different metal centers. Electrochemical impedance spectroscopy (EIS) further indicated that metal-ion coordination reduced the interfacial charge-transfer resistance and enhanced charge-transfer efficiency. Raman spectra collected before and after the OER suggested the possible formation of M–OOH-like metal oxyhydroxide active phases after the reaction, indicating that the coordinated metal centers may undergo activation or surface reconstruction during the OER. To further elucidate the mechanism underlying the enhanced OER activity induced by multimetal coordination, density functional theory calculations were performed using CASTEP. Gibbs free-energy diagrams showed that different metal coordination environments significantly affected the adsorption free energies of OER intermediates, including M–OH, M–O, and M–OOH. Among the investigated systems, Co/Ni-TpTG exhibited a lower theoretical overpotential, indicating that bimetallic coordination can produce a more balanced free-energy distribution among the OER steps. Projected density of states (PDOS) and noncovalent interaction (NCI) analyses further indicated that multimetal coordination can regulate intermediate adsorption behavior through electronic interactions between the metal centers and changes in the weak interactions within the surrounding COF environment, thereby lowering the reaction energy barrier.
Overall, this study demonstrates that the TpTG covalent organic framework can serve as an effective platform for metal-ion coordination. Multimetallic coordination involving Co, Fe, and Ni can enhance the catalytic activity of the metal centers, regulate the electronic environments of the N/O sites, and improve the adsorption free energies of OER intermediates and charge-transfer behavior through multimetallic synergistic effects, thereby enhancing electrocatalytic OER performance. This study establishes correlations among the coordination environment of the COF, electronic interactions in multimetallic systems, the adsorption free energies of OER intermediates, and enhanced OER performance, providing design guidelines for the future development of efficient and low-cost non-noble-metal OER electrocatalysts.

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