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

Literature Information

Publication Date 2019-05-21
DOI 10.1039/C9CP01364D
Impact Factor 3.676
Authors

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


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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