高熵合金是一种极具潜力的储氢能源材料，但相关研究处于起步阶段，有许多科学问题不明确，影响了储氢性能的提升。本课题拟对高熵合金储氢应用相关的科学问题进行理论和实验研究。针对氢原子占位不明确这一关键问题，结合中国工程物理研究院先进原位中子衍射平台和计算材料学模拟，确定其结构信息并揭示其演变规律。采用基于量子力学的密度泛函理论从原子层次理解氢与高熵合金元素相互作用的物理机制，填补理论研究空白。通过高性能计算和成分设计，理论预测性能优异的新型储氢高熵合金，并结合实验研究其结构与性能，总结合金元素和晶格畸变对储氢性能的影响规律。进一步结合理论和实验进行筛选，寻找最佳成分配比，以实现高熵合金储氢性能的提升。本项目结合密度泛函理论和原位中子衍射方法研究高熵合金的储氢性能，其研究结果将有利于揭示高熵合金材料的储氢机制，获得性能良好的储氢体系以及提高储氢量的一般性规律，对氢能应用有重要的参考价值和指导意义。

High entropy alloy (HEA) is demonstrated to be very promising for hydrogen energy storage; however, the research is still in its infancy stage, i.e. some fundamental questions remain unclear and hydrogen storage efficiency needs to be improved. This project aims to study HEA for hydrogen storage application from both theoretical and experimental points of view. Combined in-situ neutron diffraction and computational materials simulation will be used to solve the critical question of hydrogen occupancy and its structural evolution. A density functional theory (DFT) method based on quantum mechanics will be used to gain deeper understanding of the interaction between hydrogen atom and HEA elements as well as the underlying physical mechanism. Through theoretical HEA element design and high-performance DFT calculation, new types of high efficiency hydrogen storage HEA candidates will be predicted. Then experiments will be carried out to synthesize these HEAs to study the structure and understand the effects of element and lattice distortion on the hydrogen storage properties. Theoretical and experimental studies will be combined for further materials screening to identify the most suitable elements of HEA and improve the hydrogen storage efficiency. We propose in this project to examine the hydrogen occupancy by combined in-situ neutron diffraction and DFT calculations. The results will be illuminating to reveal the hydrogen storage mechanism of HEA and identify effective strategy towards enhancing hydrogen storage performance of HEA, thus providing important guidance for application of hydrogen energy.