Molecular simulation study of the quantum effects of hydrogen adsorption in metal-organic frameworks: influences of pore size and temperature

作者：Xu Qing; Liu Dahuan; Yang Qingyuan^*; Zhong Chongli

来源：Molecular Simulation, 2009, 35(9): 748-754.

DOI：10.1080/08927020902824839

• molecular simulation
• quantum effects
• hydrogen adsorption
• metal-organic frameworks

In this work a systematic molecular simulation study was performed to investigate the influence of pore size and temperature on the quantum effects of hydrogen adsorption in metal-organic frameworks (MOFs) with temperature varied from 40 to 120 K. To do this, three isoreticular MOFs (IRMOFs) with different pore sizes were adopted, and quadratic Feynman-Hibbs (FH) effective potential was introduced to consider the quantum effect. The results show that quantum effects diminish with increasing pore size of IRMOFs at lower pressure (loading), while the opposite trend appears at higher pressure (loading). Through the simulations it is also found that the quantum effects may be dominantly determined by the adsorbate-adsorbate or adsorbate-MOFs interactions with the varying of pressure (loading). In addition, the results also indicate how the temperature influences the quantum effects of H(2) adsorption in MOFs within the pressure range considered.

• 出版日期2009
• 单位北京化工大学