Structures and Stability of Metal Amidoboranes （MAB）： Density Functional Calculations

Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane （AB, NH3BH3 ） and metal amidoboranes （MAB, MNH2BH3）, formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G＋＋ （3dr, 3pd） basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity.     

金属-碳基储氢材料计算与实验研究*

氢能以其资源丰富和环境友好性成为未来最具发展潜力的能源。储氢技术是氢能应用中的关键问题。随着计算材料学的发展,利用密度泛函和量子机制第一性原理研究已知材料储氢性能和寻找潜在的新型优良储氢载体已成为当前研究储氢材料的有效方法。本文综述了近年来金属-碳基储氢材料中的金属修饰碳纳米管、C₆₀材料和过渡金属-乙烯复合物的理论计算与实验研究进展,并对该领域未来的研究工作进行了展望。