The invention discloses an Fe-hydrogenase model compound, its preparation method, a photo-catalytic hydrogen production system containing it, and a hydrogen preparation method of the system. The Fe-hydrogenase model compound can be used for the photocatalytic hydrogen production system, and has a high catalytic activity. The photo-catalytic hydrogen production system containing the Fe-hydrogenase model compound comprises the Fe-hydrogenase model compound, a photo-sensitizer, an electronic donor, a proton source and a solvent; the catalytic activity of the system can be stably maintained for a plurality of hours under an illumination condition; the system can be constructed in pure water, or in a mixed system of water and an organic solvent, and the TON value of the system is large; and the photo-sensitizer used in the system comprises CdSe quantum dot, CdTe quantum dot, Ru(III) tri(terpyridine) and zinc porphyrin, so the cost of the system is reduced. Hydrogen can be generated through using visible light having a wavelength lambda of above 400nm to irradiate the system.