The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storagemedia is studied using first-principles density functional theory. The Ti atomis strongly attached at one end of the carbon chains via d-p hybridization,forming stable TiCn complexes. We demonstrate that the number of adsorbed H2 onTi through Kubas interaction depends upon the chain types. For polyyne (n even)or cumulene (n odd) structures, each Ti atom can hold up to five or six H2molecules, respectively. Furthermore, the TiC5 chain effectively terminated ona C20 fullerene can store hydrogen with optimal binding of 0.52 eV/H2. Ourresults reveal a possible way to explore high-capacity hydrogen storagematerials in truly one-dimensional carbon structures.
展开▼
机译：利用第一性原理密度泛函理论研究了钛封端的sp碳原子链作为储氢介质的能力。 Ti原子通过d-p杂交牢固地连接在碳链的一端，形成稳定的TiCn络合物。我们证明了通过Kubas相互作用在Ti上吸附的H2的数量取决于链的类型。对于多炔（n个偶数）或异丙苯（n个奇数）结构，每个Ti原子最多可分别容纳5个或6个H2分子。此外，在C20富勒烯上有效终止的TiC5链可以以0.52 eV / H2的最佳结合率存储氢。我们的结果揭示了一种探索真正一维碳结构中高容量储氢材料的可能方法。
展开▼
