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<p>In this study, the first-principles calculation method was adopted to systematically investigate the separation performance of N-, F- and OH-functionalized H<i>pore16</i> and H<i>pore13</i> porous graphene for pentane isomers within the strain range of 0–3%. The research results show that when neopentane molecules pass through the porous structure, their permeation energy barrier presents a typical non-monotonic change characteristic with the increase of strain, and the initial energy barrier increases and then decreases. This unique law of energy barrier variation stems from the dual competition mechanism under strain regulation. On the one hand, the strain-induced electron rearrangement effect enhances the planar rigidity of the membrane material and hinders molecular permeation. On the other hand, the pore size expansion effect caused by strain is conducive to molecular transport. By combining the deformation analysis of the molecular-substrate structure and the study of the electron density distribution, we established a clear structure–activity relationship, that is, when the molecular dynamics diameter matches the characteristic pore diameter, the strain effect plays a dominant role; when the molecular size is significantly smaller than the pore size, the pore size effect becomes the decisive factor. The innovative findings of this study provide important guiding principles for the design of two-dimensional molecular sieve membrane separation. While applying strain to regulate the substrate, it is necessary to comprehensively consider the synergistic influence of pore size matching effect and edge chemical functionalization, and achieve precise regulation of separation performance through multi-parameter collaborative optimization.</p>

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Mechanism of pentane isomer separation by strain and functionalization coengineered porous graphene

  • 期刊论文

  • 发表日期：

    2025年10月11日

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  • Liying Zhang,
  • Wenda Yan,
  • Yong Fang

摘要

In this study, the first-principles calculation method was adopted to systematically investigate the separation performance of N-, F- and OH-functionalized Hpore16 and Hpore13 porous graphene for pentane isomers within the strain range of 0–3%. The research results show that when neopentane molecules pass through the porous structure, their permeation energy barrier presents a typical non-monotonic change characteristic with the increase of strain, and the initial energy barrier increases and then decreases. This unique law of energy barrier variation stems from the dual competition mechanism under strain regulation. On the one hand, the strain-induced electron rearrangement effect enhances the planar rigidity of the membrane material and hinders molecular permeation. On the other hand, the pore size expansion effect caused by strain is conducive to molecular transport. By combining the deformation analysis of the molecular-substrate structure and the study of the electron density distribution, we established a clear structure–activity relationship, that is, when the molecular dynamics diameter matches the characteristic pore diameter, the strain effect plays a dominant role; when the molecular size is significantly smaller than the pore size, the pore size effect becomes the decisive factor. The innovative findings of this study provide important guiding principles for the design of two-dimensional molecular sieve membrane separation. While applying strain to regulate the substrate, it is necessary to comprehensively consider the synergistic influence of pore size matching effect and edge chemical functionalization, and achieve precise regulation of separation performance through multi-parameter collaborative optimization.