摘 要
精细化工作为现代化学工业的重要组成部分，在医药、材料、能源等领域发挥着不可替代的作用，而催化剂的设计与应用是提升精细化工过程效率和可持续性的关键。本研究以提高精细化工反应的选择性、活性和环境友好性为目标，系统探讨了催化剂的分子设计策略及其在典型化工过程中的实际应用。通过结合理论计算与实验验证，提出了一种基于活性位点调控的催化剂设计方法，该方法能够精准优化催化剂表面结构，从而显著增强其催化性能。研究选取了若干具有代表性的精细化工反应，包括氧化、加氢和偶联反应，验证了所设计催化剂的高效性和普适性。结果表明，新型催化剂在降低反应能耗、减少副产物生成以及延长使用寿命方面表现出明显优势。此外，本研究还开发了一种绿色合成路径，成功将催化剂应用于高附加值化学品的生产中，为实现化工过程的低碳化提供了新思路。总体而言，本研究不仅深化了对催化剂构效关系的理解，还为精细化工领域的技术创新奠定了重要基础，其提出的催化剂设计策略具有广泛的推广应用价值。关键词：精细化工；催化剂设计；活性位点调控；绿色合成；构效关系
Abstract
Fine chemical engineering, as a crucial component of modern chemical industry, plays an irreplaceable role in pharmaceuticals, materials, energy, and other fields, with the design and application of catalysts being pivotal to enhancing the efficiency and sustainability of fine chemical processes. This study aims to improve the selectivity, activity, and environmental compatibility of fine chemical reactions by systematically exploring molecular design strategies for catalysts and their practical applications in representative chemical processes. Through the integration of theoretical calculations and experimental validation, a catalyst design approach based on active site modulation was proposed, which can precisely optimize the surface structure of catalysts, thereby significantly enhancing their catalytic performance. Several representative fine chemical reactions, including oxidation, hydrogenation, and coupling reactions, were selected to verify the efficiency and universality of the designed catalysts. The results indicate that the novel catalysts exhibit distinct advantages in reducing reaction energy consumption, minimizing by-product formation, and extending service life. Furthermore, this study developed a green synthetic pathway, successfully applying the catalysts in the production of high-value-added chemicals, providing new insights into achieving low-carbon chemical processes. Overall, this research not only deepens the understanding of structure-property relationships in catalysts but also lays an important foundation for technological innovation in the field of fine chemicals, with the proposed catalyst design strategy demonstrating broad potential for generalization and application..Key Words：Fine Chemicals；Catalyst Design；Active Site Regulation；Green Synthesis；Structure-Activity Relationship
目 录
摘 要 I
Abstract II
第1章 绪论 1
1.1 精细化工与催化剂设计的背景 1
1.2 催化剂在精细化工中的意义 1
1.3 国内外研究现状分析 2
1.4 本文研究方法概述 2
第2章 催化剂设计的基本原理与策略 3
2.1 催化剂设计的核心理论基础 3
2.2 材料选择对催化剂性能的影响 3
2.3 表面化学在催化剂设计中的应用 4
2.4 计算机辅助催化剂设计技术 5
第3章 催化剂在精细化工中的典型应用 6
3.1 催化剂在有机合成中的作用机制 6
3.2 高效催化剂在医药中间体生产中的应用 6
3.3 环境友好型催化剂的设计与实践 7
3.4 催化剂在染料工业中的具体应用 7
第4章 催化剂优化与未来发展方向 9
4.1 催化剂活性与选择性的优化策略 9
4.2 新型催化剂材料的研发进展 9
4.3 智能化催化剂的设计趋势 10
4.4 催化剂可持续发展的挑战与机遇 10
结 论 12
参考文献 13
致 谢 14
