【作者】 郑青榕； 顾安忠； 杨晓东； 鲁雪生；

【Author】 Zheng Qingrong Gu Anzhong Yang Xiaodong Lu XueshengInstitute of Refrigeration and Cryogenics, Shanghai Jiaotong University, Shanghai 200030

【机构】 上海交通大学制冷与低温工程研究所；

【摘要】 本文应用密度泛函理论(DFT)分析了与常温、高压储氢试验和计算机分子模拟有相同管结构参数碳纳米管的低温吸附储氢性能。理论计算包括定压下、管内密度分布与温度变化的关系;定温、定压下,纳米结构变化对密度分布的影响;碳纳米管可利用容积比率(UCR)与系统压力、温度的关系;典型管径碳纳米管的吸附等温线。计算结果显示了碳纳米管良好的低温吸附储氢潜力。更多还原

【Abstract】 In this paper, density functional theory is applied to evaluate the cryogenic adsorptive performance of hydrogen on carbon nanotubes. The studies focus on: (1) the density profiles of the typically constructed carbon nanotubes at ascertained adsorption pressure and temperature;(2)the hydrogen adsorption isothermes at typical construction data carbon nanotube;(3)the effects of the variations of adsorption pressures and temperatures on the UCR (Usable Capacity Rate) of the carbon nanotubes. By the optimum structural design, it shows that the carbon nanotubes can have great potential to meet the DOE standard at cryogenic temperatures under moderate pressures. Finally, the comments are made that the design of the cooling system should be carefully considered to manage the adsorption heat useful to the improving of the adsorptive and kinetic performances of carbon nanotubes based hydrogen adsorption system.更多还原