Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage

钙修饰碳纳米管的高容量储氢研究

Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage

使用第一性原理计算，我们进行了一个搜索的基础上，掺杂或有缺陷的碳纳米管上的单独分散的钙原子的高容量储氢介质。我们发现，多达六个H2分子可以结合到一个Ca原子，每个具有理想的结合能约0.2 eV/H2。空Ca 3d态与H2 σ态的杂化有助于H2结合，并且Ca原子优先结合到掺杂的硼和分散在碳纳米管上的缺陷位点来抑制Ca簇集。我们还表明，个别钙修饰的B掺杂的碳纳米管的浓度为~6原子。%的B掺杂可以达到~ 5wt%氢的重量容量。

Ab initio study of beryllium-decorated fullerenes for hydrogen storage

We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for hydrogen storage using ab initio calculations. We find that the aggregation of Be atoms on pristine fullerenes is energetically preferred, resulting in the dissociation of the dihydrogen. In contrast, for boron (B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of the fullerenes, and a maximum of one H2 molecule binds to each Be atom…

钛修饰碳纳米管：一种潜在的高容量储氢介质

Titanium-decorated carbon nanotubes: a potential high-capacity hydrogen storage medium

我们报告的第一性原理研究，这表明，一个单一的钛原子涂覆在单壁纳米管（SWNT）绑定到四个氢分子。第一个H $_2$吸附是解离的，没有能量障碍，而其他三个吸附是分子的显着延长的H-H键。在高钛覆盖率，我们表明，单壁碳纳米管可以强烈吸附高达8重量%的氢。该系统是相当稳定的，并表现出关联解吸加热时，可逆存储的要求。这些结果推进了我们对氢在纳米结构中解离吸附的基本理解，并提出了更好的存储和催化材料的新途径。

迈向具有钙修饰低维材料的可行氢气存储方法：来自参考量子蒙特卡罗研究的见解

Towards viable H$_2$ storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo

研究通过量子蒙特卡罗方法和密度泛函近似，探讨钙修饰低维材料中氢气的吸附性能，发现钙锚定在碳纳米管和硼掺杂石墨烯上可提升氢吸附能，达到可行存储窗口。

Giant magnetic anisotropy of transition-metal dimers on defected graphene

Continuous miniaturization of magnetic units in spintronics and quantum computing devices inspires efforts to search for magnetic nanostructures with large magnetic anisotropy energy (MAE). Typical nanostructures including molecular magnets, magnetic nanoclusters and magnetic nanowires have MAEs of a few meV so their blocking temperature is mostly lower than 50 K. In this work, we demonstrated the feasibility of achieving giant MAE in systems with transition metal dimers on defected and decorated graphene, based on density functional theory calculations. In particular, either a Pt-Ir dimer on …

基于聚合物的纳米储氢材料的组合搜索

Combinatorial Search for Optimal Hydrogen-Storage Nanomaterials Based on Polymers

我们使用第一性原理密度泛函计算，在各种金属修饰的聚合物中进行广泛的组合搜索，以寻找最佳的纳米结构贮氢材料。我们考虑到零点振动以及压力和温度依赖的吸附-脱附氢分子的概率。我们确定的最佳材料是Ti修饰的顺式聚乙炔，其可逆可用的重量和体积密度分别为7.6重量%和63 kg/m^3，接近环境条件。我们还提出了“可利用氢容量”作为比较不同存储材料的标准。