4He/3He separation using oxygen-functionalized nanoporous graphene

文献情報

出版日 2019-05-21

DOI 10.1039/C9CP01364D

インパクトファクター 3.676

著者

Maryam S. Motallebiour, Javad Karimi-Sabet, Ali Maghari

原文を見る

要旨

First-principles density functional calculations have been used to model various oxygen-functionalized graphene nanopores, and quantum tunneling corrected transition state theory was used to investigate their 4He/3He separation performances under both kinetic competition and thermally driven steady-state conditions at the temperature range of 10–120 K. It is found that the two quantum effects, zero-point energy and quantum tunneling, which act in opposite directions, show different levels of participation in each set of process conditions. Under the kinetic competition conditions, the selectivity in helium isotope transmission is more affected by zero-point energy differences at the transition state structure, while the steady state separation factor is more affected by quantum tunneling. As a result of the present study, the efficiencies of all model pores are compared under both process conditions and the best pore structures are introduced.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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