基于金刚石结构碳的多孔材料设计及储氢性能研究

Theoretical Investigation of Hydrogen Storage Properties of Porous Materials Design Based on C in Diamond Structure

基于金刚石结构的碳设计了多孔材料,利用GCMC方法对其在温度为298 K,压强为0~100 bar的条件下的储氢量、氢分子分布和等量吸附热进行了讨论.考虑孔内壁以化学吸附的氢在内,PCM-2和PCM-3两种多孔材料的重量储氢量达到了相关机构规定的实际储氢应用的最低标准.氢分子密度分布图表明氢分子在孔道中的分布距离孔道边缘有一定的距离,此距离是因氢分子具有一定的动力学直径所致.等量吸附热表明多孔材料对氢分子的吸附属于物理吸附.

Porous materials are designed based on C in diamond structure. The hydrogen storage capacity, the distribution of hydrogen molecule and the isosteric heat of adsorption of these materials are discussed by GCMC at the temperature of 298 K and at the pressure of 0 - 100 bar. In terms of the H chemisorption of the inner wall of the structure, the hydrogen adsorption amount of the PCM-2 and PCM-3 meets the lowest standard for gravimetric density target set by the US Department of Energy. The density distribution graph of the hydrogen molecules indicates that the hydrogen molecules are not close to the wall of the structure due to the kinetic diameter of these hydrogen molecules. Isosteric heat of adsorption indicates that the adsorption of hydrogen molecules of porous materials is physical adsorption.