Novel Aspects of Metal Hydride Chemistry

我们正在开展氢能和化学储能领域的一系列基础和应用项目。这项发现资助计划将探索我们经常使用的储氢材料的一些基本性质。我们将用一系列的理论和实验方法详细研究轻金属的金属氢化物以及与之相关的化学氢化物的结构和成键。这些研究的结果将与我们在能源材料领域的应用项目直接相关，并对致力于这些材料和相关材料的基本和应用性质的其他研究人员具有重要意义。 我们最近在离子金属氢化物中发现了显著的长程氢键相互作用，它们在低到中等温度下释放氢气。这些材料将详细探讨这种反直觉(静电斥力)相互作用与氢气释放之间的联系，并将进行实验研究以证实和加强我们的发现，并将通过实验研究它们与重要的化学储氢领域的相关性。 与已知的H-H、Si-H、B-H和Sn-H等金属络合物相比，关于Al-H和Ga-H系的报道很少。我们将通过集成的计算和实验方法来探索和发展这些物种的化学。这一分项目将对催化和键活化具有普遍意义，并将在电子和能源应用材料领域产生影响。

We are working on a wide range of fundamental and applied projects in the area of hydrogen energy and chemical energy storage. This Discovery Grant program will explore some of the fundamental properties of hydrogen storage materials with which we regulary work. The structure and bonding of metal hydrides of the light metals, and of chemical hydrides related to these, will be investigated in detail using a range of theoretical and experimental methods. The outcome of these studies will be directly relevant to our applied projects in the area of energy materials, as well as being of significance to other researchers working on the fundamental and applied properties of these and related materials. We have recently identified significant long-range H...H bonding interactions in ionic metal hydrides which release hydrogen at low-to-moderate temperatures. The links between this counter-intuitive (electrostatically repulsive) interaction and the release of H2 will be explored in detail in these materials, and experimental investigations will be carried out to confirm and augment our findings, and their relevance to the important field of chemical hydrogen storage will be investigated experimentaly. In contrast to the wide range of metal complexes complexes known for H-H, Si-H, B-H and Sn-H moieties, there is a dearth of reports relating to Al-H and Ga-H systems. We will explore and develop the chemstry of these species through an integrated computational and experimental approach. This sub-project will be of general relevance to catalysis and bond activation, and will also have ramifications in the areas of materials for electronic and energy applications.