MoP nanoparticles with a P-rich outermost atomic layer embedded in N-doped porous carbon nanofibers: Self-supported electrodes for efficient hydrogen generation

Despite being pursued for a long time, hydrogen production via water splitting is still a huge challenge mainly due to a lack of durable and efficient catalysts. Molybdenum phosphide (MoP) is theoretically capable of efficient hydrogen evolution reaction (HER) catalysis, however, there is still room for further improvement in its performance. Herein, we propose a design for MoP with a P-rich outermost atomic layer for enhancing HER via complementary theoretical and experimental validation. The correlation of computational results suggests that the P-terminated surface of MoP plays a crucial role in determining its high-efficiency catalytic properties. We fabricated a P-rich outermost atomic layer of MoP nanoparticles by using N-doped porous carbon (MoP@NPCNFs) to capture more P on the surface of MoP and limit the growth of nanoparticles. Further, the as-prepared material can be directly employed as a self-supported electrocatalyst, and it exhibits remarkable electrocatalytic activity for HER in acidic media; it also reveals excellent long-term durability for up to 5, 000 cycles with negligible loss of catalytic activity.