To conquer the drawback of charge recombination that significantly impedes the application of photocatalytic H 2 generation from water. In this manuscript, the strategies of morphology, band gap, and active site engineering were adopted to develop a novel 2D MoS 2 /CdS nanoheterostructure at room temperature. SEM and TEM characterizations reveal the intimate contact interface formation between MoS 2 and CdS. Besides, various techniques indicate the efficient charge separation owing to the well-defined heterostructure construction. As a result, the MoS 2 /CdS exhibits high performance with an optimized H 2 evolution rate of 28.2 mmol g −1 h −1 which far exceeds that of pristine CdS by more than 9 folds. The demonstrated strategy of this paper has a promising to inspire the construction of good quality heterostructure catalysts and even high performance, low-cost, and energy-effective catalysts may be obtained. • The MoS 2 /CdS nanosheet-on-nanoflower heterostructure was first synthesized. • The active sites well correspond to the sites of charge generation. • Good quality interface and band alignment contribute to the good performance.