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中文摘要：
以高效、经济、易操作、易控制的储氢材料研发为背景，对热门的纳米管与复合物材料进行系统的理论研究。首先创新性的着眼于几何约束纳米管对氢气的吸附与脱附机制，并扩展研究到脱附动力学以及外场环境模拟，同时对感兴趣的Metal-N-H复合物体系沿着微观结构分析和探索→催化剂催化性能优化→高容量储氢材料设计的主线，阐明其吸/放氢反应热力学和动力学机理，探明吸/放氢反应的速度控制步骤。通过材料组分优化、元素替代、催化剂引入等方法，优化材料的综合性能，探索新型Metal-N-H储氢材料。在评价与讨论两种材料的各自优势与适用范围基础上为储氢材料研究的进一步拓展提供理论指导。
英文摘要：
Hydrogen storage；Geometric restriction；Fugacity coefficients；Nanotubes；Adsorption
结论摘要：
以发展量子化学理论方法为前提，以研发设计高效氢气存储材料系统为背景，本课题对低维度碳材料（如石墨烯，碳纳米管）、硼氮材料（多孔六方氮化硼）以及碱土金属团簇储氢能力进行了理论预测研究；将量子力学与统计物理相结合，开发出全新的“逸度参数法”，从而在无需进行巨正则系综量子动力学计算的前提下将温度和压强引入体系，准确的预测材料体系的储氢能力；通过在单层石墨烯内部掺杂氮原子或硼原子，发现了杂质浓度对石墨烯自旋极化的影响，并在特定浓度下发现了一种新的石墨烯半金属态；在双层石墨烯的上下两层分别掺杂硼原子和氮原子，从而在上层石墨烯之间引入偶极电场，改变双层石墨烯电子结构；研究了不同手性碳纳米管对氢气分子的吸附能力，并开发了相应的立场参数；研究了在外部应力作用下的碳纳米管几何及电子排布的变化，及其对极性气体与非极性气体分子吸附能力的影响；使用点击算法，对金属团簇进行了详尽的研究，发现了一种能量更低、结构更稳定的镁原子团簇，理论计算预测了不同尺寸镁原子团簇的储氢能力。本课题在发展预测材料储氢能力理论方法的基础上，为设计开发具有更高物理和化学储氢能力的材料体系提供了可靠的理论依据和指导。
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期刊论文
Theoretical Studies on the Interaction of Ruthenium Sensitizers and Redox Couple in Different Deprot
First principles studies of the self trapped hole and the fluorine adsorption on the SrF2(111) surfa
Planar amine-based dye features the rigidified O-bridged dithiophene pi-spacer: A potential high-eff
Exploring the sensitization properties of thienyl-functionalized tripyrrole Ru(II) complexes on TiO2
Theoretical Studies on the Absorption Spectra and Intramolecular Charge Transfer of Push-pull Zinc P
Discovering the intermediate of dye regeneration in dye-sensitized solar cells: Theoretical investig
Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized
Theoretical investigation on the spectroscopy prosperities of four isomers of an encoder molecule FG
Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sen
Atheoretical investigation on the p-conjugation effect on the structures and spectralproperties of t
From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A conven
The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic deriv
Enhancing Electron Injection in Dye-Sensitized Solar Cells by Adopting W6+-Doped TiO2 Nanowires: A T
Theoretical investigation on remote-control photocycloreversion of dithienylethene driven by azobenz
Theoretical Investigation on Excited-State Cyclization Reactions of Platinum-Sensitized Dithienyleth
Optical Properties of Dye Based on Hydroxamate Improved with Designed Tridentate Ligands for Dye Sen
Theoretical study on a high-efficient porphyrin-sensitizer in a local electric field: How does the l
What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theo
Theoretical research on the effect of regulated pi-conjugation on the photophysical properties of Ir
Theoretical investigation of the adsorption, IR, and electron injection of hydroxamate anchor at the
Theoretical studies of fluorine substituent effect on organic photo-sensitizers in dye sensitized so
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