Computational Modelling of Solid-State Hydrogen Storage Materials

在过去的几十年里，人们一直致力于寻找替代的固态储氢材料。已经研究了许多不同类型的固态材料，并且其中，金属间化合物和复合金属间化合物受到显著关注，因为它们可以在温和的条件下操作并且具有相对高的重量氢密度。然而，这些材料中的一些遭受差的热力学、动力学或可逆性。与我们在诺丁汉的实验合作者合作，该项目旨在通过现有和假设材料的精确密度泛函理论模拟来了解固态储氢材料的组成-结构-性质相关性。基本的理解将得到，新材料的设计策略将从这些原子模拟，我们将设计新的固态储氢材料与改进的动力学和热力学性能的储氢应用。与我们位于诺丁汉的实验合作者一起工作，将合成和表征从计算模拟中发现的最有前途的候选材料，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-计算研究的一部分。成功的候选人将有机会访问桑迪亚国家实验室，在博士期间开展联合研究活动。

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.