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.

中文翻译：

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MoP纳米颗粒，其具有嵌入N掺杂的多孔碳纳米纤维中的富含P的最外层原子层：自支撑电极，可高效产生氢

尽管已经进行了很长一段时间的追求，但是通过水分解制氢仍然是巨大的挑战，这主要是由于缺乏耐用和有效的催化剂。磷化钼（MoP）在理论上能够有效地进行氢释放反应（HER）催化，但是，其性能仍有进一步改进的空间。本文中，我们提出了一种具有P富集最外层原子层的MoP设计，以通过互补的理论和实验验证来增强HER。计算结果的相关性表明，MoP的P端表面在确定其高效催化性能方面起着至关重要的作用。我们通过使用N掺杂多孔碳（MoP @ NPCNFs）来捕获MoP表面上更多的P并限制纳米颗粒的生长，从而制造了MoP纳米颗粒的富含P的最外层原子层。进一步，所制得的材料可直接用作自担电催化剂，在酸性介质中对HER具有显着的电催化活性。它还显示出出色的长期耐久性，最多可循环5,000次，而催化活性的损失可忽略不计。