太阳能光解水制氢研究领域当前面临的核心挑战之一是制备高效、稳定、廉价的产氢催化剂/光催化剂。自然界铁氢化酶因其结构中存在特殊的“电子传递通道”和“质子摆渡手臂”而具有高效催化还原质子的能力。本项目提出以高导电性的碳纳米材料（石墨烯、碳纳米管等）为基底，在其表面同时负载高催化活性的廉价金属分子催化剂、“质子摆渡”功能分子、以及具有“可见光捕获”功能的无机纳米颗粒——将碳纳米材料优良的导电性、分子催化剂的高活性、“质子摆渡手臂”的功能优势、以及无机纳米颗粒的可见光吸收和多电子激发特性结合起来，制备多功能、高效、低成本的“分子-碳纳米材料”仿生析氢催化剂或光催化剂。这一设计有望通过对自然界铁氢化酶活性中心及光合作用系统的模拟，将光催化产氢体系的核心功能——“可见光捕获”、“质子摆渡”、“质子催化还原”——集成于碳基材料表面，从而增强各功能之间的协同作用，提升光催化体系的催化产氢效率。

Generation of hydrogen (H2) from water by solar-energy conversion is considered a promising way to deal with the energy crisis and climate change. One of the key challenges at this stage is to create catalysts/photocatalysts for H2 production with high efficiency, high stability, and low cost. [FeFe]-hydrogenase, an enzyme in nature, catalyzes proton reduction with remarkable efficiency under mild conditions. The unique “electron transfer channel” and “proton relay group” existing in the active site of [FeFe]-hydrogenase play irreplaceable roles for its high catalytic activity. Therefore, the development of biomimic multi-functional catalysts/photocatalysts based on carbon nanomaterials and molecular catalysts for H2 production is proposed in this project. The biomimic multi-functional catalyst/photocatalyst is designed by loading noble metal free molecular catalyst as active site for proton reduction, amino containing molecule as “proton relay” functional molecule, and/or nano-semiconductor as photosensitizer on the surface of carbon nanomaterials (graphene, carbon nanotube, etc.) to fabricate “molecule-carbon nanomaterial” type hybrid catalyst/photocatalyst for hydrogen production. The as-prepared catalyst/photocatalyst highlights the combination of three important steps, visible light absorption, proton relay from bulk solution to active site, and catalytic proton reduction, in one hybrid catalyst/photocatalyst to mimic [FeFe]-hydrogenase and photosynthetic system. The high conductivity of carbon nanomaterials, high activity of molecule catalyst, high efficiency of proton relay groups, as well as advantages of nano-semiconductor on visible light absorption and multi-electron excitation in this biomimic “molecule-carbon nanomaterial” catalyst/photocatalyst are anticipated to give synergistic effect and therefore to dramatically improve the overall efficiency for photocatalytic hydrogen production.