氢的储运是制约氢能利用的关键技术，研究和开发储存密度高、具有优良热力学和循环动力学性能的固体储氢材料是解决氢的高效安全储运的基本途径。本项目将研究含金属的轻质纳米体系吸附及解离氢的性能。通过对C、BN及AlN纳米体系进行掺杂改性形成具有特殊电子结构的纳米材料，使之能与担载的金属原子形成较强的相互作用，从而形成高分散的金属正离子，以提高对H2的吸附强度和存储密度。对Mg/Al基纳米体系通过掺杂其他金属或非金属元素形成复合体系，调控其电子结构，使之能与H2形成较强的轨道相互作用，从而提升其吸附及解离H2的性能。本研究将探寻提高纳米体系吸附H2的强度和解离H2的途径，并在分子轨道水平研究其机理，为寻找在室温下具有优良储氢性能的材料提供理论基础和科学指导。

Hydrogen storage technique is a substantial challenge for the application of hydrogen energy. Solid state storage is superior with regard to its storage capacity, energy efficiency and safety. This project will study the properties of H2 adsorption and dissociation on metal-coated C/BN/AlN nanostructures and Mg/Al based lightweight nanomaterials. We will design systems having alkali metal or alkaline-earth metal atoms dispersed over the surface of C/BN/AlN nanostructures. By doping other nonmetal atoms, the electronic structures of the nanostructures can be modified and strong interactions between the coated metal atoms and the C/BN/AlN structures can be formed. The adsorption strength and the storage capacity will be enhanced by polarization effect under the electric field produced by the positively charged metal ions. For Mg/Al based nanoclusters, we will modify their electronic structures to form strong orbital interactions with H2 molecules, so H2 molecules will be strongly adsorbed or easily dissociated on these systems. The aim of this project is to explore the manners to enhance the adsorption of H2 on nanomaterials or search the systems having low energy barriers for H2 dissociation. By analyzing the mechanisms of the enhanced adsorption and dissociation at the molecular orbital level, we hope the studies will indicate directions for searching reversible hydrogen storage materials which can operate at ambient temperatures with high recycling storage capacity.