On the importance of non-covalent interactions for porous membranes: unraveling the role of pore size

Physical Chemistry Chemical Physics : PCCP
Leonardo A CunhaMax Pinheiro

Abstract

Membrane-based gas separation technology is of crucial importance in the current economy and nanoporous graphene, given its single-atomic layer, is an essential building-block material to achieve efficiency towards permeability and selectivity for such processes. Classically, pore size is the main feature that governs the diffusion energy barrier. Its nature, nevertheless, is also affected by other non-negligible physical mechanisms not yet discussed. Here we propose a theoretical study on the role of non-covalent interactions towards H2 diffusion through two graphene-based membranes. Symmetry-Adapted Perturbation Theory (SAPT) was used to investigate the total interaction energy and its physically meaningful components (electrostatics, exchange, induction and dispersion). The study reveals the importance of quantum effects such as polarization and electron delocalization in order to counterbalance the abiding idea of pore size being the dominant factor accounting for the energy barrier. These results have important implications for the rational design of efficient nanoporous devices for separation applications.

References

Sep 14, 2007·The Journal of Physical Chemistry. a·Jerome M Schulman, Raymond L Disch
Jul 18, 2008·Nano Letters·J Scott BunchPaul L McEuen
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Sep 26, 2009·Science·Gary T Rochelle
Dec 10, 2009·Nano Letters·De-en JiangSheng Dai
Apr 17, 2010·Chemical Communications : Chem Comm·Yafei LiZhongfang Chen
Sep 4, 2010·Small·Stephan BlankenburgDaniele Passerone
Jun 7, 2012·Nano Letters·David Cohen-Tanugi, Jeffrey C Grossman
Jun 28, 2012·ACS Applied Materials & Interfaces·Joshua Schrier
Aug 25, 2012·Physical Chemistry Chemical Physics : PCCP·Andreas W Hauser, Peter Schwerdtfeger
Oct 9, 2012·Nature Nanotechnology·Steven P KoenigJ Scott Bunch
Mar 13, 2014·The Journal of Chemical Physics·Trent M ParkerC David Sherrill
Mar 14, 2014·ACS Applied Materials & Interfaces·Yehan TaoXiaofang Li
Mar 29, 2014·ACS Applied Materials & Interfaces·Ning WeiZhiping Xu
Oct 31, 2014·Nano Letters·David Cohen-Tanugi, Jeffrey C Grossman
Mar 7, 2015·Nature Communications·Javeed MahmoodJong-Beom Baek
Mar 24, 2015·Nature Nanotechnology·Sumedh P SurwadeShannon M Mahurin
Apr 15, 2015·ACS Applied Materials & Interfaces·Shuping Jiao, Zhiping Xu
May 20, 2015·ACS Applied Materials & Interfaces·Ziqi TianDe-en Jiang
Feb 20, 2014·The Journal of Physical Chemistry Letters·Massimiliano BartolomeiKoichi Yamashita
Jan 8, 2013·Journal of Chemical Theory and Computation·You-Sheng LinJeng-Da Chai
Jan 11, 2011·Journal of Chemical Theory and Computation·Ewa Papajak, Donald G Truhlar
Aug 9, 2011·Journal of Chemical Theory and Computation·Ulrike Salzner, Aykut Aydin
Dec 25, 2015·Physical Chemistry Chemical Physics : PCCP·Yong WangChongli Zhong
Feb 6, 2016·ACS Applied Materials & Interfaces·Jianqiang WangKai Pan
Mar 12, 2016·ACS Applied Materials & Interfaces·Yong WangChongli Zhong
Sep 27, 2016·ACS Applied Materials & Interfaces·Massimiliano Bartolomei, Giacomo Giorgi
Sep 28, 2016·ACS Applied Materials & Interfaces·Zhaoshun MengRuifeng Lu
May 11, 2017·Journal of Chemical Theory and Computation·Robert M ParrishC David Sherrill
Jun 24, 2017·ACS Applied Materials & Interfaces·Bo ChenXuejiao Hu
Aug 19, 2017·Journal of the American Chemical Society·Maximilian AmmonSabine Maier
Jan 8, 2018·The Journal of Chemical Physics·Zhongwu LiYunfei Chen

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Citations

Apr 28, 2020·Physical Chemistry Chemical Physics : PCCP·Daniil Naberezhnyi, Petr Dementyev

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