Tuning the hydrogen storage properties of TiFe clusters via Zr substitution
Tuning the hydrogen storage properties of TiFe clusters via Zr substitution
复制标题
DOI：
10.1002/est2.157
复制
发表时间：
2020-10-01
期刊：
影响因子：
3.2
通讯作者：
Takahashi，Keisuke
中科院分区：
文献类型：
--
作者：
Kumar，Vinit;Kumar，Punit;Takahashi，Keisuke
钛-铁合金是一种众所周知的室温储氢材料。TiFe合金的局限性是其储氢容量低、活化温度和压力较高。为了改善TiFe合金的吸氢性能，采用第一性原理计算方法研究了Zr原子掺杂的TiFe团簇.对Zr取代和未取代TiFe团簇的结构进行了优化，发现Zr取代TiFe团簇的结合能高于TiFe团簇，Zr原子的掺杂使TiFe团簇稳定.研究了Zr掺杂的TiFe团簇对氢的吸附，发现除Ti 3 Zr 1Fe 4团簇外，Zr都是氢吸附的活性位.因此，Zr取代稳定了TiFe团簇，并且通过引入Zr原子来调节储氢性能。
Titanium‐Iron alloy is a well‐known material for hydrogen storage applications at room temperature. The limitations of TiFe alloy is its low hydrogen storage capacity, higher activation temperature, and pressure. In order to improve the hydrogen adsorption of TiFe alloy, TiFe clusters with Zr atom as a dopant are investigated using first‐principle calculations. The structure of the Zr‐substituted and unsubstituted clusters was optimized and it is found that the binding energy of the Zr‐substituted TiFe clusters is higher than TiFe clusters, thus, the doping Zr atom stabilizes the TiFe clusters. Hydrogen adsorption over Zr doped TiFe cluster is investigated, where, Zr is revealed to be an active site for hydrogen adsorption except Ti3Zr1Fe4cluster. Hence, Zr substitution stabilizes the TiFe clusters and hydrogen storage properties were tuned by the introduction of the Zr atom.