Qin Qin, Sun Tingwei, Wang Hanxiao, Brault Pascal, An Haojie, Xie Lu, Peng Qing
School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Reactor Engineering and Safety Research Center, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518031, China.
Nanomaterials (Basel). 2020 Feb 18;10(2):344. doi: 10.3390/nano10020344.
Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields.
碳蜂窝具有纳米多孔结构，具备包括强度在内的良好机械性能。在此，我们通过巨正则蒙特卡罗模拟和分子动力学模拟（包括强度方面）来研究氢气在碳蜂窝中的吸附和扩散。基于吸附模拟，采用分子动力学模拟来研究压力和温度对氢气吸附和扩散的影响。为研究压力的影响，我们选取了0.1、1、5、10、15和20巴。同时，我们研究了碳蜂窝在77 K、153 K、193 K、253 K和298 K下的储氢容量。在77 K和20巴时实现了4.36 wt.%的高氢气吸附量。碳蜂窝优异的机械性能及其独特的三维蜂窝微孔结构为其在实际工程领域的应用提供了有力保障。
