4.6 Article

Adsorption of Gases in Microporous Organic Molecular Crystal, a Multiscale Computational Investigation

Journal

JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 11, Pages 4935-4942

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jp110995u

Keywords

-

Funding

  1. NSFC [50873020, 20773022]
  2. JLSDP [20082212]
  3. Fundamental Research Funds for the Central Universities [09ZDQD06]

Ask authors/readers for more resources

The grand canonical Monte Carlo (GCMC) method and high-level first-principle calculations are performed to investigate the role of a constrained channel of microporous organic molecular crystal in separating H-2 from binary mixtures containing N-2, CH4, or CO2. GCMC simulations show that the selectivity of N-2, CH4, or CO2 over H-2 is in the order of N-2/H-2 < CH4/H-2 < CO2/H-2, which is consistent with the order of isosteric heats of adsorption. Particularly at low pressure the selectivity is very high because CO2, CH4, or N-2 initially occupies the preferential site in the channel with less sites left for H-2. In addition, dispersion corrected density functional theory (DFT-D) is introduced to study the interaction energies and structural properties of the conjugated channel and gases. By comparing with the benchmark data of the coupled-cluster calculations with singles, doubles, and perturbative triple excitations [CCSD(T)] estimated at the complete basis set (CBS) limit, the proper functional is selected. The first-principle calculations confirm that the heterogeneous channel can hold CO2, CH4, or N-2 much stronger than H-2, suggesting the microporous organic molecular crystal is a good candidate for potential hydrogen purification.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available