甲烷
吸附
金属有机骨架
体积热力学
金属
环境化学
蒙特卡罗方法
化学
环境科学
材料科学
化学工程
热力学
物理化学
有机化学
物理
数学
统计
工程类
出处
期刊:Energy & Fuels
[American Chemical Society]
日期:2007-03-01
卷期号:21 (2): 953-956
被引量:68
摘要
A systematic Monte Carlo simulation has been performed on the adsorption of CH4 in a series of 10 metal−organic frameworks (MOFs) to confirm the desired characteristics of an optimal adsorbent for methane storage. The simulation shows that high isosteric heat of adsorption, specific accessible area, free volume, and low density of framework are all desirable properties for a material with high adsorption capacity. However, not all these properties are compatible, and there exists a complex interplay of these that influence the uptake of methane. We conclude that the accessible surface area and free volume play a main role in determining methane uptake at 298 K and 3.5 MPa from this simulation.
科研通智能强力驱动
Strongly Powered by AbleSci AI