Adsorption dynamics of hydrogen and deuterium in a carbon molecular sieve bed at 77K

Chu, Xiao Zhong; Cheng, Zhi; Zhao, Yi; Xu, Ji Ming; Li, Mei Sheng; Zhou, Li; Lee, Chang Ha

doi:10.1016/j.seppur.2015.03.036

Cited by 16 publications

(1 citation statement)

References 45 publications

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“…Therefore, it is of paramount importance to seek more efficient and economical strategies to tackle this obstacle. Since the concept of quantum sieving (QS) was theoretically put forward, it has initiated significant scientific and industrial research actives in the exploitation of diverse nanostructured materials for separating isotopologues, − covering the intensively studied carbonaceous adsorbents − and zeolites. − It has been well recognized that there are two main different mechanisms to govern isotope separation in porous materials, namely the kinetic quantum sieving (KQS) and the one driven by the thermodynamic (TQS) effect . The KQS effect utilizes the principle that lighter isotopes have a higher diffusion barrier than the heavier ones in confined space when the characteristic pore diameter becomes comparable to the de Broglie wavelength (λ) of the lighter molecules.…”

Section: Introductionmentioning

confidence: 99%

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes

Chen

Bai

Liu

et al. 2022

ACS Appl. Mater. Interfaces

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Effective separation of hydrogen isotopes still remains one of the extremely challenging tasks in industry. Compared to the present methods that are energy-and cost-intensive, quantum sieving technology based on nanostructured materials offers a more efficient alternative approach, where metal−organic frameworks (MOFs) featuring open metal sites (OMS) can serve as an ideal platform. Herein, a combination of periodic density functional theory (DFT) with dispersive correction and high-throughput molecular simulation was employed from thermodynamic viewpoints to explore the D 2 /H 2 separation properties of 929 experimental MOFs bearing a copper-paddlewheel unit. The DFT calculations showed that there is a negligible rotational energy barrier for the molecule adsorbed at the OMS, and the movement of the Cu atoms along the Cu−Cu axis vector almost has no influence on the interaction energy. On the basis of the DFT results, a new force field with a proposed cutoff scheme was developed to accurately describe the strong isotope−OMS interaction. Under practical conditions (40 K and 1.0 bar), large-scale computational material screening demonstrated that the OMS interaction plays a more important role in highly selective materials and ignoring such interactions can lead to completely wrong identification of the most promising materials. Using the adsorption selectivity and adsorbent performance score as evaluation metrics, this work demonstrated that the materials with sql topology notably outperform many benchmark adsorbents reported so far.

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Section: Introductionmentioning

confidence: 99%

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes

Chen

Bai

Liu

et al. 2022

ACS Appl. Mater. Interfaces

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Hydrogen Isotope Separation in Confined Nanospaces: Carbons, Zeolites, Metal–Organic Frameworks, and Covalent Organic Frameworks

2018

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One of the greatest challenges of modern separation technology is separating isotope mixtures in high purity. The separation of hydrogen isotopes can create immense economic value by producing valuable deuterium (D) and tritium (T), which are irreplaceable for various industrial and scientific applications. However, current separation methods suffer from low separation efficiency owing to the similar chemical properties of isotopes; thus, high‐purity isotopes are not easily achieved. Recently, nanoporous materials have been proposed as promising candidates and are supported by a newly proposed separation mechanism, i.e., quantum effects. Herein, the fundamentals of the quantum sieving effect of hydrogen isotopes in nanoporous materials are discussed, which are mainly kinetic quantum sieving and chemical‐affinity quantum sieving, including the recent advances in the analytical techniques. As examples of nanoporous materials, carbons, zeolites, metal–organic frameworks, and covalent organic frameworks are addressed from computational and experimental standpoints. Understanding the quantum sieving effect in nanospaces and the tailoring of porous materials based on it will open up new opportunities to develop a highly efficient and advanced isotope separation systems.

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Adsorption equilibrium and thermodynamics of CO2 and CH4 on carbon molecular sieves

Xue

Wang

et al. 2017

Applied Surface Science

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Adsorption dynamics of hydrogen and deuterium in a carbon molecular sieve bed at 77K

Cited by 16 publications

References 45 publications

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes

Hydrogen Isotope Separation in Confined Nanospaces: Carbons, Zeolites, Metal–Organic Frameworks, and Covalent Organic Frameworks

Adsorption equilibrium and thermodynamics of CO2 and CH4 on carbon molecular sieves

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