氫氣儲存是全球能源轉型中的關鍵技術之一，推動了對高效儲氫材料的廣泛探索。金屬有機框架材料（MOFs）因具備高孔隙率、大比表面積及可調結構特性，已成為極具潛力的儲氫材料。本研究以ZIF-8為模型系統，探討兩種改質策略：以3-氨基-1,2,4-三唑（ATZ）部分取代2-甲基咪唑（2-mIm）配體，以及引入鉑（Pt）摻雜，藉此調控ZIF-8的孔道環境與電子性質，提升其對氫氣分子的吸附能力。 本研究採用第一原理密度泛函理論（DFT）進行計算，並進行結構優化、氫氣吸附能分析，輔以Bader電荷分析與電子密度差分圖（EDDM），以探討氫氣吸附過程中的電荷轉移機制。結果顯示，ATZ功能化與Pt摻雜皆能增強ZIF-8的氫氣結合強度與吸附容量，特別是在多氫分子吸附條件下展現出協同效應。Pt摻雜進一步促進電子極化與電荷轉移，顯著提升氫氣儲存性能。本研究成果可為MOF基儲氫材料的理性設計與優化提供重要參考。;Hydrogen storage is a critical component of the global energy transition, driving the search for advanced materials with enhanced storage capacities. Among these, metal-organic frameworks (MOFs) have emerged as promising candidates due to their high porosity, large surface area, and tunable structural features. In this study, we investigate the hydrogen storage potential of ZIF-8 through two strategies: partial substitution of 2-methylimidazole (2-mIm) with 3-amino-1,2,4-triazole (ATZ), and doping with platinum (Pt). These modifications aim to alter the pore environment and electronic properties of ZIF-8 to enhance its interaction with hydrogen molecules. Density Functional Theory (DFT) calculations were employed to evaluate the adsorption behavior. Geometry optimization and hydrogen adsorption energy analyses were performed, supported by Bader charge analysis and electron density difference maps (EDDM) to examine charge transfer mechanisms between the framework and adsorbed hydrogen. The results show that the functionalized and Pt-doped ZIF-8 structures exhibit stronger hydrogen binding and enhanced adsorption capacity, with synergistic effects observed particularly under multi-H₂ loading. Pt doping further promotes charge polarization and electron transfer, leading to notable improvements in hydrogen storage performance. This study provides valuable insights for the rational design of MOF-based materials targeting efficient and reversible hydrogen storage.
