Nitrogen-rich compounds as energetic materials and precusors for novel nitrides

氮化物具有令人感兴趣的半导体、光催化和机械性能，具有潜在的应用前景，最近工业主导的热潮是寻求有效的合成方法和对性能的充分了解。PHD项目致力于氮化物的合成、表征和反应性研究，以及开发合成此类氮化物的简单合成路线。还迫切需要对氮化物的反应途径和完整的(电子、分子、材料)表征有更基本的了解。该项目这一部分的调查将以合作的方式进行。富N前驱体本身是重要的，在含金属的配位聚合物中作为气体生成剂、推进剂和配位体。因此，将选择高压方法、中子散射和热方法来合作研究致密多晶态、压力诱导的聚合反应、氢键和氮化物的形成。分子性质(结构、极化性、与杂环的层同构有关的离域离子路径)将有助于预测材料的性质。将使用从头计算来测试热化学稳定性和氮化物的反应路径。

Nitrides have potential for applications with highly inter-est-ing semi-con-duc--ting, photocatalytic and mechanical properties, with a recent industry-led boom in search for efficient synthetic methods and full understanding of properties. The PhD project focusses on the synthesis, characterisation and reactivity study of of N-rich heterocycles and N-rich coor-di-nation compounds of light p-block elements as highly promising precursors of nitrides, and on the development of simple synthetic routes to such nitrides. A more fundamental understanding of reaction pathway to nitrides, and full (electronic, molecular, materials) characterisation is also urgently required. Investigations in this part of the project will be carried out in a collaborative fashion. The N-rich precur-sors are important in their own right, as gas generants, propel-lants, and ligands in metal-containing coordi-nat-ion polymers. Therefore, a selection of high pressure methods, neutron scattering, and thermal methods will be applied to investigate in a collaborative effort dense polymorphs, pressure-induced poly-me-ri-sation, hydrogen-bonding and nitride formation. Molecular properties (struc-ture, polariza-bi-lity, delocali-sat-ion pathways relevant to layer isomorphs of heterocycles) will help predicting material properties. Thermochemical stability and reaction pathways to nitrides will be tested using ab initio calculations.