Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers
Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers
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DOI：
10.1103/physrevlett.97.056104
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发表时间：
2006-08-04
影响因子：
8.6
通讯作者：
Ihm, Jisoon
中科院分区：
文献类型：
--
作者：
Lee, Hoonkyung;Choi, Woon Ih;Ihm, Jisoon
我们使用第一性原理密度泛函计算，在各种金属修饰聚合物中进行了广泛的组合搜索，以寻找最佳的纳米结构储氢材料。我们考虑了零点振动以及氢分子的压力和温度依赖的吸附-解吸概率。我们确定的最佳材料是钛装饰的顺式聚乙炔，在接近环境条件下，其可逆可用的重量和体积密度分别为7.6%和63 kg/m(3)。我们还提出了“热力学可用氢容量”作为比较不同储存材料的标准。
We perform an extensive combinatorial search for optimal nanostructured hydrogen-storage materials among various metal-decorated polymers using first-principles density-functional calculations. We take into account the zero-point vibration as well as the pressure- and temperature-dependent adsorption-desorption probability of hydrogen molecules. An optimal material we identify is Ti-decorated cis-polyacetylene with reversibly usable gravimetric and volumetric density of 7.6 wt % and 63 kg/m(3), respectively, near ambient conditions. We also propose "thermodynamically usable hydrogen capacity" as a criterion for comparing different storage materials.