Computational Modelling of Solid-State Hydrogen Storage Materials

在过去的几十年里，人们一直在努力寻找可替代的固态储氢材料。人们对许多不同类型的固态材料进行了研究，其中金属间氢化物和复合金属氢化物因其可以在中等条件下工作并且具有相对较高的重氢密度而受到重视。然而，其中一些材料的热力学、动力学或可逆性很差。我们与诺丁汉的实验合作者合作，该项目旨在通过对现有材料和假设材料的精确密度泛函理论模拟，了解固态储氢材料的组成-结构-性能相关性。从这些原子模拟中，我们将获得基本的理解，并获得新的材料设计策略，从而设计出具有改进的动力学和热力学性能的新型固态储氢材料，用于储氢应用。我们将与诺丁汉的实验合作者一起，对从计算模拟中发现的最有希望的候选材料进行合成和表征，并通过实验验证其储氢性能。该项目也是我们与美国桑迪亚国家实验室正在进行的储氢材料联合实验计算研究合作的一部分。成功的候选人将有机会在博士期间访问桑迪亚国家实验室进行联合研究活动。

Significant effort has been devoted to searching for alternative solid-state hydrogen storage materials over the last few decades. Many different types of solid-state materials have been studied, and among them, intermetallic hydrides and complex metal hydrides have received significant attention, because they can operate at moderate conditions and have relatively high gravimetric hydrogen densities. However, some of these materials suffer from poor thermodynamics, kinetics or reversibility. In collaboration with our experimental collaborators at Nottingham, this project aims to understand the composition-structure-property correlations of solid-state hydrogen storage materials through accurate density functional theory simulations of both existing and hypothetical materials. Fundamental understanding will be derived, and new materials design strategies will be informed from these atomistic simulations, with which we will design new solid-state hydrogen storage materials with improved kinetic and thermodynamic properties for hydrogen storage applications. Working alongside our Nottingham-based experimental collaborators, the most promising candidate materials discovered from the computational simulations will be synthesised and characterised, and their hydrogen storage properties will be validated by experiments. This project also forms part of our ongoing collaboration with Sandia National Laboratories in the US on joint experimental-computational studies of hydrogen storage materials. The successful candidate will have the opportunity to visit Sandia National Laboratories to carry out joint research activities during their PhD.