Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 39, Pages 22778-22784Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp03785k
Keywords
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Funding
- National Natural Science Foundation of China [11722433, 11904142, 11804128, 11804129]
- Science and Technology Project of Xuzhou [KC19010]
- Six Talent Peaks Project
- 333 High-level Talents Project of Jiangsu Province
- Natural Science Research Projects of Colleges and Universities in Jiangsu Province [19KJB140001]
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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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