Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation

被引：80

作者：

Hankel, Marlies ^{[2
]}

Jiao, Yan ^{[2
,3
]}

Du, Aijun ^{[2
]}

Gray, Stephen K. ^{[4
]}

Smith, Sean C. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA

[2] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

[3] Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia

[4] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 11期

基金：

澳大利亚研究理事会;

关键词：

CENTROID MOLECULAR-DYNAMICS; WALLED CARBON NANOTUBES; QUANTUM STATES; ADSORPTION; DEUTERIUM; DIFFUSION; ENERGY; H-2;

D O I：

10.1021/jp211930a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose a new route to hydrogen isotope separation which exploits the quantum sieving effect in the context of transmission through asymmetrically decorated, doped porous graphenes. Selectivities of D-2 over H-2 as well as rate constants are calculated based on ab initio interaction potentials for passage through pure and nitrogen functionalized porous graphene. One-sided dressing of the membrane with metal provides the critical asymmetry needed for an energetically favorable pathway.

引用

收藏

页码：6672 / 6676

页数：5

相关论文

共 36 条

[1] MOLECULAR-TRANSPORT IN SUBNANOMETER PORES - ZERO-POINT ENERGY, REDUCED DIMENSIONALITY AND QUANTUM SIEVING [J].

BEENAKKER, JJM ;

BORMAN, VD ;

KRYLOV, SY .

CHEMICAL PHYSICS LETTERS, 1995, 232 (04) :379-382

[2] Porous graphenes: two-dimensional polymer synthesis with atomic precision [J].

Bieri, Marco ;

Treier, Matthias ;

Cai, Jinming ;

Ait-Mansour, Kamel ;

Ruffieux, Pascal ;

Groening, Oliver ;

Groening, Pierangelo ;

Kastler, Marcel ;

Rieger, Ralph ;

Feng, Xinliang ;

Muellen, Klaus ;

Fasel, Roman .

CHEMICAL COMMUNICATIONS, 2009, (45) :6919-6921

[3] Porous Graphene as an Atmospheric Nanofilter [J].

Blankenburg, Stephan ;

Bieri, Marco ;

Fasel, Roman ;

Muellen, Klaus ;

Pignedoli, Carlo A. ;

Passerone, Daniele .

SMALL, 2010, 6 (20) :2266-2271

[4] Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations [J].

Challa, SR ;

Sholl, DS ;

Johnson, JK .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (02) :814-824

[5] Light isotope separation in carbon nanotubes through quantum molecular sieving [J].

Challa, SR ;

Sholl, DS ;

Johnson, JK .

PHYSICAL REVIEW B, 2001, 63 (24)

[6] Adsorption of hydrogen isotopes on micro- and mesoporous adsorbents with orderly structure [J].

Chu, Xiao-Zhong ;

Zhou, Ya-Ping ;

Zhang, Yu-Zhe ;

Su, Wei ;

Sun, Yan ;

Zhou, Li .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (45) :22596-22600

[7] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[8] From molecules to solids with the DMol3 approach [J].

Delley, B .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764

[9] Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations [J].

Du, Aijun ;

Zhu, Zhonghua ;

Smith, Sean C. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (09) :2876-+

[10] Quantum sieving in single-walled carbon nanotubes: Effect of interaction potential and rotational-translational coupling [J].

Garberoglio, G ;

DeKlavon, MM ;

Johnson, JK .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (04) :1733-1741

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