期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 166, 期 -, 页码 179-186出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2019.04.029
关键词
Hydrogen adsorption; Al-based; MOFs; GCMC; Li-doped; Functionalization
Li-doping and functionalization are two approaches to enhance the hydrogen adsorption capacity of metal organic frameworks (MOFs). Herein, we report the simulations of modified MOF-519 implemented by Grand canonical Monte Carlo (GCMC) methodology and Density Functional Theory (DFT) to evaluate the degree of enhancement of hydrogen absorption. The adsorption mechanism and preferred adsorption sites are also investigated. The GCMC results show that Li can significantly improve hydrogen storage capacity. Besides, all functionalized MOF-519-X (X = -OH, -NO2, -Cl, -NH2, -CH3, -F) figure better adsorption performance. Compared to parent MOF-519, Li-MOF-519 has a gravimetric adsorption of 2.265 wt%, and MOF-519-OH performs the highest gravimetric adsorption among the functionalized MOFs with 2.362 wt%. Furthermore, the enhancement on hydrogen adsorption is also studied from the aspect of volumetric adsorption and isosteric heat.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据