摘 要
随着全球能源需求的持续增长和环境问题的日益严峻，氢能作为一种清洁、高效的可再生能源备受关注，而电解水制氢技术因其高效性和可持续性成为研究热点。然而，传统电解水催化剂存在成本高、效率低等问题，限制了其大规模应用。为解决这一难题，本研究旨在开发一种高效、低成本的非贵金属基电解水制氢催化剂。通过结合理论计算与实验验证，采用共沉淀法与高温煅烧工艺，成功制备了一种过渡金属氮化物复合材料，并对其结构特性与催化性能进行了系统表征。结果表明，该催化剂在酸性和碱性条件下均表现出优异的电催化活性和稳定性，其起始电位显著低于商业化的铂碳催化剂，且在长时间运行后仍能保持稳定的电流密度。此外，通过密度泛函理论计算揭示了催化剂表面活性位点的优化机制，证明了氮掺杂对电子结构的调控作用是提升催化性能的关键因素。本研究不仅提出了一种新型高效催化剂的设计策略，还为降低电解水制氢成本提供了可行方案，具有重要的科学意义和应用价值。
关键词：氢能；电解水制氢；非贵金属催化剂；过渡金属氮化物；氮掺杂
Abstract
With the continuous growth of global energy demand and the increasing severity of environmental issues, hydrogen energy has attracted significant attention as a clean and efficient renewable energy source. Electrolysis of water for hydrogen production has become a research hotspot due to its high efficiency and sustainability. However, traditional electrocatalysts for water splitting suffer from problems such as high cost and low efficiency, which limit their large-scale application. To address this challenge, this study focuses on the development of an efficient and low-cost non-precious-me tal-based catalyst for hydrogen production via electrolysis of water. By integrating theoretical calculations with experimental validation, a transition me tal nitride composite material was successfully prepared using the co-precipitation method combined with high-temperature calcination. The structural characteristics and catalytic performance of the material were systematically characterized. Results indicate that the catalyst exhibits superior electrocatalytic activity and stability under both acidic and alkaline conditions, with a significantly lower onset potential compared to commercial platinum-carbon catalysts. Moreover, it maintains a stable current density even after prolonged operation. Additionally, density functional theory calculations revealed the optimization mechanism of active sites on the catalyst surface, demonstrating that nitrogen doping plays a crucial role in modulating the electronic structure, which is a key factor in enhancing catalytic performance. This study not only proposes a novel design strategy for efficient catalysts but also provides a feasible solution to reduce the cost of hydrogen production through water electrolysis, thereby possessing important scientific significance and application value..
Key Words：Hydrogen Energy；Water Electrolysis For Hydrogen Production；Non-Precious me tal Catalyst；Transition me tal Nitride；Nitrogen Doping
目 录
摘 要 I
Abstract II
第1章 绪论 1
1.1 高效电解水制氢催化剂的研究背景 1
1.2 高效电解水制氢催化剂的开发意义 1
1.3 高效电解水制氢催化剂的研究现状 2
1.4 本文研究方法与技术路线 2
第2章 催化剂材料的设计与选择 3
2.1 电解水反应机理分析 3
2.2 催化剂材料的基本要求 3
2.3 高效催化剂的设计原则 4
2.4 新型催化剂材料的筛选策略 4
2.5 材料性能预测与理论计算 5
第3章 催化剂制备工艺优化 6
3.1 催化剂合成方法概述 6
3.2 表面改性对催化性能的影响 6
3.3 制备条件对催化剂活性的作用 6
3.4 高效催化剂的规模化制备技术 7
3.5 工艺优化中的关键问题探讨 7
第4章 催化剂性能测试与评价 9
4.1 电化学测试方法的选择 9
4.2 催化剂稳定性评估标准 9
4.3 性能测试结果的数据分析 9
4.4 不同催化剂的对比研究 10
4.5 测试结果对实际应用的指导意义 10
结 论 11
参考文献 12
致 谢 13
