近日，北京大学王恩哥团队报道了三氢化镧中氢输运的量子隧穿效应。2026年4月14日出版的《科学通报》杂志发表了这项成果。

固体中的离子电导率是物理学、材料科学和能源应用领域备受关注的研究课题。以往的研究主要基于经典过渡态理论，聚焦于离子输运的活化能，而缺乏从核量子效应角度的考量。

研究组考虑零点能和量子隧穿效应，通过两种主要路径——协同迁移和单离子迁移，研究了三氢化镧（LaH₃）中氢迁移的量子行为。基于瞬子速率理论的第一性原理计算表明，在低温下量子速率常数与经典速率常数存在显著差异。

研究组预测，在液氮温度下，氢的协同迁移中量子隧穿将主导热扩散；而当协同输运受到抑制时，即使在室温下量子隧穿也会出现。研究组还展示了通过应变调控迁移速率，以及量子隧穿速率对能垒几何结构的敏感性。该研究结果描绘了镧系氢化物中氢输运的完整量子图景，并为固体材料的离子导电性提供了新的视角。

附：英文原文

Title: Quantum tunneling effects on hydrogen transport in lanthanum trihydrides

Author: Cui Zhang a d, Wei Fang b, Sheng Meng a d e, Enge Wang a c

Issue&Volume: 2026/04/14

Abstract: Ionic conductivity in solids is a topic of great interest in the fields of physics, materials science, and energy applications. Previous studies have primarily focused on the activation energy of ion transport based on classical transition state theory, lacking considerations from the perspective of nuclear quantum effects. Herein, by considering the effects of zero-point energy and quantum tunneling, we examine the quantum behaviors of hydrogen migration in lanthanum trihydrides (LaH3), through the two dominant pathways—concerted migration and single-ion migration. Our first-principles calculations based on instanton rate theory indicate that the quantum rate constants diverge significantly from their classical counterparts at low temperatures. We predict that quantum tunneling becomes dominant over thermal diffusion for concerted hydrogen migration at liquid nitrogen temperature, and emerges even at room temperature when concerted transport is suppressed. We also demonstrate the tuning of migration rates by strain, and the sensitivity of the quantum tunneling rate to the energy barrier geometry. Our findings depict a complete quantum picture of hydrogen transport in lanthanide hydrides and provide a new perspective on ionic conductivity of solid materials.

DOI: 10.1016/j.scib.2026.04.026

Source: https://www.sciencedirect.com/science/article/abs/pii/S2095927326003890