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Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study.

Gwangyoung Lee¹, Iuegyun Hong¹, Jeonghwan Ahn¹

¹Department of Physics, Konkuk University, Seoul 05029, South Korea.

The Journal of Chemical Physics

|October 15, 2022

Summary

Graphenylene (GPNL) shows exceptional performance as a hydrogen (H2) separation membrane. Its unique structure provides high hydrogen selectivity and permeance, making it ideal for gas mixtures.

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Area of Science:

Materials Science
Computational Chemistry
Chemical Engineering

Background:

Graphenylene (GPNL) is a 2D carbon allotrope with large pores.
Efficient hydrogen separation membranes are crucial for various industrial applications.

Purpose of the Study:

Investigate structural and energetic properties of GPNL.
Evaluate GPNL's H2 separation performance for gas mixtures.

Main Methods:

Fixed-node diffusion Monte Carlo (DMC) calculations.
Analysis of gas molecule adsorption energies and diffusion barriers.
Estimation of hydrogen selectivity and permeance.

Main Results:

GPNL monolayer exhibits energetic stability comparable to γ-graphyne (cohesive energy 6.755(3) eV/atom).
DMC calculations show exceptionally high H2 selectivity (10^10-10^11 against CO and N2) at 300 K.
High hydrogen permeance due to GPNL's pore structure.

Conclusions:

GPNL is a promising material for high-performance hydrogen separation membranes.
DMC calculations provide accurate predictions, outperforming DFT for H2 selectivity estimation.