Separating hydrogen isotopologues via kinetic quantum sieving: Understanding important pore characteristics for an efficient separation

Mella, Massimo; Tagliabue, Andrea

doi:10.1016/j.ijhydene.2024.07.055

International Journal of Hydrogen Energy

2024

DOI: 10.1016/j.ijhydene.2024.07.055

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Separating hydrogen isotopologues via kinetic quantum sieving: Understanding important pore characteristics for an efficient separation

Massimo Mella,

Andrea Tagliabue

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Cited by 2 publications

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Quantum sieving in robust microporous zeolite SSZ-13 for efficient hydrogen isotope separation

Kumar,

Park,

Kim

et al. 2025

International Journal of Hydrogen Energy

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Quantum sieving in robust microporous zeolite SSZ-13 for efficient hydrogen isotope separation

Kumar,

Park,

Kim

et al. 2025

International Journal of Hydrogen Energy

View full text Add to dashboard Cite

Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study

García-Arroyo,

Bartolomei,

Hernández

et al. 2024

Phys. Scr.

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This paper presents a study of sodium-decorated circumcircumcoronene, a large polycyclic aromatic hydrocarbon (PAH) regarded as a graphene prototype, and the complexes formed upon aggregation of hydrogen molecules on this substrate. Accurate force fields based on high level electronic structure calculations have been built using a rigid rotor model for the hydrogen molecules as well as a orresponding pseudo-atom approximation, aimed to pursue larger compounds where a simpler treatment could be helpful. Structural and energy features of the hydrogen adsorption have been then analyzed by means of quantum Monte Carlo methods. A large stabilization of the adsorption energy is found for up to four H2 molecules attached to the alkali atom, in agreement with conclusions reached from previous studies on smaller Na-decorated PAHs. Adsorption patterns are examined in detail as the number of attached molecules is increased, comparing with results on smaller substrates and analyzing the effects of rotational orientation by contrasting the rigid rotor vs. pseudo-atom approaches.

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Separating hydrogen isotopologues via kinetic quantum sieving: Understanding important pore characteristics for an efficient separation

Cited by 2 publications

References 51 publications

Quantum sieving in robust microporous zeolite SSZ-13 for efficient hydrogen isotope separation

Quantum sieving in robust microporous zeolite SSZ-13 for efficient hydrogen isotope separation

Adsorption of molecular hydrogen on extended graphene prototypes decorated with sodium: a quantum-mechanical study

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