Hidden porous boron nitride as a high-efficiency membrane for hydrogen purification
Shuyi Lin, Meiling Xu, Ziyang Qu, Yiwei Liang, Yan Li, Yan Li, Wenwen Cui, Jingming Shi, Qing‐Xin Zeng, Jian Hao, Yinwei Li, Yinwei Li
Abstract
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.