Hydrogen energy is a promising energy source that is environmentally friendly due to its long-term, large-capacity storage and low greenhouse gas emissions. However, the mass production of hydrogen is still technically difficult due to limitations in efficiency, stability, and cost, even though it can satisfy all of the current energy demands. Water splitting using an electrocatalyst is an efficient method for environmentally friendly hydrogen production, and various catalyst-related studies are being conducted for this purpose. For the last decade, transition metal-based compositions have been at the center of water splitting catalyst research. Despite numerous studies and developments, studies on transition metal-based catalysts so far still have various problems to be solved. Although excellent review papers on transition metal-based catalysts have been reported, the overall scope of transition metal-based catalysts has rarely been covered in the reports. In this review, we present the research about overall transition metal-based electrocatalysts for hydrogen production from four different categories, namely, alloys, transition-metal dichalcogenides (TMDs), layered double hydroxides (LDHs), and single-atom catalysts (SACs). The fundamental roles of metal alloying and unique electrical properties of TMDs, LDHs, and SACs are mainly discussed. Furthermore, we present the recent advances in photovoltaic-electrochemical (PV-EC) systems for sustainable hydrogen production. Finally, perspectives on the issues to be addressed in the research on transition metal-based electrocatalysts are provided.