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首页> 外文期刊>Advanced energy materials >Identifying Catalytic Active Sites of Trimolybdenum Phosphide (Mo_3P) for Electrochemical Hydrogen Evolution
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Identifying Catalytic Active Sites of Trimolybdenum Phosphide (Mo_3P) for Electrochemical Hydrogen Evolution

机译：识别三钼磷（Mo_3P）催化氢的催化活性位点

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摘要

Solid-state electrocatalysis plays a crucial role in the development of renewable energy to reshape current and future energy needs. However, finding an inexpensive and highly active catalyst to replace precious metals remains a big challenge for this technology. Here, tri-molybdenum phosphide (Mo3P) is found as a promising nonprecious metal and earth-abundant candidate with outstanding catalytic properties that can be used for electrocatalytic processes. The catalytic performance of Mo3P nanoparticles is tested in the hydrogen evolution reaction (HER). The results indicate an onset potential of as low as 21 mV, H-2 formation rate, and exchange current density of 214.7 mu mol s(-1) g(cat)(-1) (at only 100 mV overpotential) and 279.07 mu A cm(-2), respectively, which are among the closest values yet observed to platinum. Combined atomic-scale characterizations and computational studies confirm that high density of molybdenum (Mo) active sites at the surface with superior intrinsic electronic properties are mainly responsible for the remarkable HER performance. The density functional theory calculation results also confirm that the exceptional performance of Mo3P is due to neutral Gibbs free energy (Delta G(H*)) of the hydrogen (H) adsorption at above 1/2 monolayer (ML) coverage of the (110) surface, exceeding the performance of existing non-noble metal catalysts for HER.
机译：固态电催化在可再生能源的发展中起着至关重要的作用，以重塑当前和未来的能源需求。然而，寻找一种廉价且高活性的催化剂来代替贵金属仍然是这项技术的一大挑战。在这里，磷化三钼（Mo3P）被发现是一种有前途的非贵金属和富含地球的候选物，具有出色的催化性能，可用于电催化过程。 Mo3P纳米颗粒的催化性能在氢气释放反应（HER）中进行了测试。结果表明，起始电位低至21 mV，H-2形成速率低，交换电流密度为214.7μmol s（-1）g（cat）（-1）（仅在100 mV超电位下）和279.07μm一个cm（-2），分别是与铂金最接近的值。结合的原子尺度特征和计算研究证实，具有优异的固有电子性能的表面上高密度的钼（Mo）活性位点是造成HER性能卓越的主要原因。密度泛函理论计算结果还证实，Mo3P的出色性能归因于（110）的1/2单层（ML）覆盖率以上的氢（H）吸附的中性吉布斯自由能（Delta G（H *）） ）表面，超过了用于HER的现有非贵金属催化剂的性能。

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