NER: Metal-Coated Boron-Nitride and Boron-Substituted C60 Nanostructures for Hydrogen Storage

氢是地球上第三丰富的元素，也是单位质量化学燃料中热值最高的元素，它有潜力满足世界日益增长的能源需求。氢经济的成功关键取决于我们合成具有成本效益的材料的能力，这些材料可以以大的重量和体积密度储存氢，并在环境热力学条件下运行。不幸的是，在众多已知的能储存氢的元素和化合物中，没有一种能满足上述要求。本提案涉及最先进的理论计算，旨在指导寻找和发现能够满足工业要求的新储氢材料的实验。建议研究的材料是金属包覆的氮化硼纳米结构（笼状和管状）和硼取代的C60富勒烯。提出的理论工作与实验工作相协调，以便预测可以在实验室中进行测试。

The third most abundant element on earth and packing the highest heating value per unit mass of chemical fuels, hydrogen has the potential to meet the growing energy need of the world. The success of a hydrogen economy depends critically on our ability to synthesize materials that are cost effective, can store hydrogen with large gravimetric and volumetric density, and operate under ambient thermodynamic conditions. Unfortunately, among the numerous elements and compounds known to store hydrogen, none meets the above requirements. This proposal deals with state of the art theoretical calculations aimed at guiding experiments in the search and discovery of new hydrogen storage materials capable of meeting the industry requirements. The materials proposed for investigation are metal-coated Boron-Nitride nanostructures (cages and tubes) and boron substituted C60 fullerenes. The proposed theoretical work is coordinated with experimental efforts so that the predictions can be tested in the laboratory.