植物成煤过程复杂多变，从分子层面解释煤的地质成因，尤其是煤大分子结构的形成机理尚不明了。本论文构建金属原子、金属氧化物和金属有机骨架三种葡萄糖异构化生成呋喃环的催化反应体系，采用计算与实验表征相结合的方法，以反应动力学与热力学理论为基础，研究了葡萄糖异构化反应中影响氢转移选择性的关键因素，得出了催化反应体系对葡萄糖异构化生成具有典型呋喃结构的5-羟甲基糠醛（5-HMF）选择性、优先性与必然性的发展规律。主要研究结论如下：

（1）针对煤大分子形成中葡萄糖到呋喃环反应这一关键步，提出使用葡萄糖异构化的氢转移和碳转移反应作为研究主线，采用密度泛函计算（DFT）研究了49种金属原子催化剂对该反应的影响。分别从异构化反应自由能、能垒及反应选择性角度比较了金属原子的催化效果，提出了葡萄糖分子空间构象描述符，通过调控反应位点处电子结构和电子云分布，从而建立了描述符与反应能垒、反应选择性间的响应关系，实现了对葡萄糖异构化反应的微观调控。结果表明，碱金属原子催化作用下葡萄糖异构化反应的热力学倾向性较优，但针对氢转移和碳转移的反应选择性不足；金属Nb原子催化作用下，葡萄糖异构化反应热力学和动力学均较差；贵金属原子和过渡金属原子催化作用下，对氢转移和碳转移具有一定的反应选择性，促进了5-HMF的生成。

（2）结合植物成煤过程的复杂地质环境和实际状况，进一步研究了葡萄糖异构化反应氢转移的优先性。采用了36种金属氧化物催化剂对葡萄糖异构化进行催化反应，结合X射线衍射分析（XRD）、X射线光电子能谱技术（XPS）、扫描电子显微镜（SEM）的表征结果，分别从反应自由能、反应能垒的热、动力学理论和电荷分布、分子轨道角度等维度，研究了葡萄糖异构化反应中金属氧化物影响氢转移选择性的关键因素，深入阐述了金属氧化物催化体系下葡萄糖异构化生成5-HMF的选择性与优先性。结果发现，以In₂O₃、Bi₂O₃、Al₂O₃、HfO₂、PdO、PtO₂、ZrO₂、Cr₂O₃、Ga₂O₃、IrO₂、Fe₂O₃和VO₂为代表的金属氧化物对葡萄糖催化转化为5-HMF的浓度均随反应时间呈上升趋势。其中，VO₂催化葡萄糖异构化效果优于其它金属氧化物，生成5-HMF的浓度达0.26 mg/mL，反应后催化剂的表面形貌卷曲须状变为片状结构、晶格氧增多而表面空位氧减少，这是VO₂催化葡萄糖异构化效果优于其它金属氧化物的主要原因。计算结果表明，金属氧化物催化异构化反应的氢转移能垒基本位于14-16 kcal/mol之间，其通过调控葡萄糖分子空间构象和电子结构，改变了氢转移受体（碳转移供体）原子处电荷分布，影响了异构化反应能垒，促进氢转移的发生。电子云在反应位点处富集或在葡萄糖分子上均匀分布均有利于异构化反应的发生，促进了5-HMF的生成。

（3）为进一步研究金属原子在其它原子和空间的协同作用下对葡萄糖异构化反应的影响，构建了四种金属有机骨架MOFs催化剂和两种封堵型MOFs-PANI催化剂作用下的葡萄糖异构化反应体系。结合XRD、傅里叶变换红外光谱仪（FT-IR）、SEM、透射电子显微镜（TEM）、比表面积（BET）的表征结果，从反应自由能、能垒的热、动力学理论和空间构象描述符、电荷分布等维度，提取了葡萄糖异构化反应中不同结构的金属有机骨架催化剂对氢转移选择性影响的关键参数，深入研究了金属原子在其它原子和空间耦合作用下，葡萄糖异构化生成5-HMF的必然性。结果表明，所制备的MOF-808(Zr)、MIL-100(Fe)、MIL-53(Al)、UiO-66(Zr)四种MOFs晶型较好、孔结构完整。利用PANI封堵前后的MOFs催化剂对葡萄糖异构化反应效果进行对比，证明了MOFs内表面对催化反应的贡献较大。相较于外表面催化作用，UiO-66(Zr)内表面催化作用的碳转移能垒高达600 kcal/mol，致使碳转移反应几乎不发生，揭示了葡萄糖通过氢转移路径转化为5-HMF的必然性。

The process of coal formation from plants is complex and variable, and the molecular-level explanation of the geological origin of coal, particularly the formation mechanism of coal macromolecular structures, remains unclear. This paper establishes three catalytic reaction systems for glucose isomerization to form furan rings, involving metal atoms, metal oxides, and metal-organic frameworks (MOFs). Combining computational and experimental characterization, the study investigates key factors influencing hydrogen transfer selectivity in glucose isomerization based on reaction kinetics and thermodynamics. It identifies trends in the selectivity, preference, and inevitability of catalytic systems for glucose isomerization to form 5-hydroxymethylfurfural (5-HMF), which has a typical furan structure. The main research findings are as follows:

(1) For the key step of glucose-to-furan ring transformation in coal macromolecule formation, the study proposes using hydrogen transfer and carbon transfer reactions in glucose isomerization as the main research focus. Density functional theory (DFT) calculations were conducted to examine the effects of 49 different metal atom catalysts on the reaction. The catalytic effects of metal atoms were compared in terms of isomerization reaction free energy, energy barriers, and reaction selectivity. A molecular spatial conformation descriptor for glucose was proposed, establishing a relationship between the descriptor, reaction energy barriers, and selectivity by regulating the electronic structure and electron cloud distribution at the reaction site. The results indicate that alkali metal catalysts show better thermodynamic tendency for glucose isomerization but lack selectivity for hydrogen and carbon transfer. Under the catalysis of metal Nb atoms, both the thermodynamics and kinetics of glucose isomerization are suboptimal. Precious metal and transition metal atoms exhibit certain selectivity for hydrogen and carbon transfer, promoting 5-HMF formation.

(2) Considering the complex geological environment and practical conditions of the coal formation process, further studies were conducted on the preference for hydrogen transfer in glucose isomerization reactions. Using 36 metal oxide catalysts for glucose isomerization, combined with XRD, XPS, and SEM characterization results, key factors influencing hydrogen transfer selectivity were explored from multiple perspectives, including reaction free energy, thermal and kinetic energy barriers, charge distribution, and molecular orbitals. The study elaborated on the selectivity and preference of glucose isomerization to form 5-HMF in metal oxide catalytic systems. The results show that metal oxides such as In₂O₃, Bi₂O₃, Al₂O₃, HfO₂, PdO, PtO₂, ZrO₂, Cr₂O₃, Ga₂O₃, IrO₂, Fe₂O₃, and VO₂ exhibit an increasing trend in the concentration of 5-HMF formed over time. Among them, VO₂ performs better than other metal oxides, achieving a 5-HMF concentration of 0.26 mg/mL. After the reaction, the catalyst's surface morphology changes from curly fibrous to sheet-like structures, with increased lattice oxygen and decreased surface vacancy oxygen, which explains the superior catalytic performance of VO₂. Computational results indicate that the hydrogen transfer energy barriers for metal oxide-catalyzed isomerization reactions are mostly between 14-16 kcal/mol. By modulating the spatial conformation and electronic structure of glucose molecules, the charge distribution at hydrogen transfer acceptor (carbon transfer donor) atoms is altered, influencing the isomerization reaction energy barriers and facilitating hydrogen transfer. Enrichment of electron clouds at the reaction site or uniform distribution on glucose molecules promotes isomerization and 5-HMF formation.

(3) In order to further investigate the effect of metal atoms on the glucose isomerisation reaction under the synergistic effect of other atoms and space, the glucose isomerisation reaction system under the effect of four metal-organic skeleton MOFs catalysts and two blocking MOFs-PANI catalysts was constructed. Combined with the characterization results of XRD, FT-IR, SEM, TEM, and BET, the key parameters of the influence of metal-organic skeleton catalysts with different structures on the hydrogen transfer selectivity in the glucose isomerization reaction have been extracted from the dimensions of the reaction free energies, the heat of the energy barriers, kinetic theories, and the spatial conformational descriptors, and the charge distributions, which have provided in-depth investigations into the effects of the metal atoms in the glucose under the effect of the other atoms and spatial couplings. isomerisation to generate 5-HMF inevitably. The results showed that the four MOFs prepared, MOF-808(Zr), MIL-100(Fe), MIL-53(Al), and UiO-66(Zr), had better crystalline shape and complete pore structure. Comparison of the effect of the glucose isomerisation reaction using MOFs catalysts before and after PANI blocking demonstrated that the inner surface of MOFs contributed more to the catalytic reaction. Compared with the catalytic effect of the outer surface, the carbon transfer energy barrier of the catalytic effect of the inner surface of UiO-66(Zr) was as high as 600 kcal/mol, and the carbon-transfer-causing reaction almost did not take place, which revealed the inevitability of the conversion of glucose to 5-HMF through the hydrogen transfer pathway.

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