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论文类型：期刊论文

发表时间：2017-01-01

发表刊物：COMPUTATIONAL MATERIALS SCIENCE

收录刊物：SCIE、EI

卷号：126

页面范围：176-181

ISSN号：0927-0256

关键字：Hydrogen adsorption; Al-based MOFs; GCMC; Adsorption sites

摘要：Grand canonical Monte Carlo simulations were conducted at T = 77 and 298 K to predict adsorption isotherms for hydrogen in two aluminum-based Metal-Organic Frameworks (MOFs) with the same framework topology, MOF-519 and MOF-520. We explored the effects of pressure on hydrogen adsorption in both materials. In addition, the adsorption mechanism as well as the preferred adsorption sites in both materials were also studied. The GCMC results showed that MOF-519 exhibited an excellent storage capacity for H-2 at lower pressure, which can be attributed to its high adsorption heat. While at higher pressure, MOF-520 showed much better hydrogen adsorption performance due to its high specific surface area and pore volume. The results also indicated that the strongest adsorption sites for H-2 in MOF-519 were near the oxygen atoms of bicarboxylic linkers, while aluminum-oxygen clusters were preferential adsorption sites for hydrogen in MOF-520. (C) 2016 Elsevier B.V. All rights reserved.