Hidden porous boron nitride as a high-efficiency membrane for hydrogen purification

SY Lin and ML Xu and ZY Qu and YW Liang and Y Li and WW Cui and JM Shi and QX Zeng and J Hao and YW Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22778-22784 (2020).

DOI: 10.1039/d0cp03785k

Nanoporous atom-thick two-dimensional materials with uniform pore size distribution and excellent mechanical strength have been considered as the ideal membranes for hydrogen purification. Here, our first- principles structure search has unravelled four porous boron nitride monolayers (m-BN, t-BN, h '-BN and h ''-BN) that are metastable relative to h-BN. Especially, h '-BN consisting of B6N6 rings exhibits outstanding selectivity and permeability for hydrogen purification, higher than those of common membranes. Importantly, h '-BN possesses the mechanical strength to sustain a stress of 48 GPa, which is two orders of magnitude higher than that (0.38 GPa) of a recently reported graphene-nanomesh/single-walled carbon nanotube network hybrid membrane. The excellent selectivity, permeability and mechanical strength make h '-BN an ideal candidate for hydrogen purification.

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