A QM/MM study to investigate selectivity of nanoporous graphene membrane for arsenate and chromate removal from water

被引：7

作者：

Riyaz, Mohd

Goel, Neetu ^{[1
]}

机构：

[1] Panjab Univ, Dept Chem, Theoret & Computat Chem Grp, Chandigarh 160014, India

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 685卷

关键词：

ONIOM; Graphene; Filtration; Permeability; Selectivity; Arsenate; Chromate; AB-INITIO; FUNCTIONALIZED GRAPHENE; MOLECULAR-MECHANICS; AQUEOUS-SOLUTION; HEAVY-METAL; OXIDATION; NITROGEN; OPTIMIZATION; SEPARATION; ELECTRON;

D O I：

10.1016/j.cplett.2017.08.005

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：

Density functional calculations have been performed within the QM/MM approach to investigate the permeability and selectivity of N-passivated nanoporous graphene towards chromate and arsenate removal from water. The passage of three target molecules namely water, arsenate and chromate from the four different sized nanoporous sheet has been elucidated in detail by treating the porous area of the sheet within the formalism of DFT, while molecular mechanics has been applied to the remaining sheet. The selectivity of the nanoporous sheet towards the passage of target molecules has been measured in terms of their diffusion energy barrier. (C) 2017 Elsevier B.V. All rights reserved.

引用

收藏

页码：371 / 376

页数：6

相关论文

共 48 条

[1] Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations [J].

Azamat, Jafar ;

Sattary, Batoul Shirforush ;

Khataee, Alireza ;

Joo, Sang Woo .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2015, 61 :13-20

[2] Functionalized graphene as a nanostructured membrane for removal of copper and mercury from aqueous solution: A molecular dynamics simulation study [J].

Azamat, Jafar ;

Khataee, Alireza ;

Joo, Sang Woo .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2014, 53 :112-117

[3] ONIOM studies of chemical reactions on carbon nanotube tips: Effects of the lower theoretical level and mutual orientation of the reactants [J].

Basiuk, VA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (34) :8890-8897

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] Precision cutting and patterning of graphene with helium ions [J].

Bell, D. C. ;

Lemme, M. C. ;

Stern, L. A. ;

RWilliams, J. ;

Marcus, C. M. .

NANOTECHNOLOGY, 2009, 20 (45)

[6] Arsenic - a review. Part II: Oxidation of arsenic and its removal in water treatment [J].

Bissen, M ;

Frimmel, FH .

ACTA HYDROCHIMICA ET HYDROBIOLOGICA, 2003, 31 (02) :97-107

[7] Impermeable atomic membranes from graphene sheets [J].

Bunch, J. Scott ;

Verbridge, Scott S. ;

Alden, Jonathan S. ;

van der Zande, Arend M. ;

Parpia, Jeevak M. ;

Craighead, Harold G. ;

McEuen, Paul L. .

NANO LETTERS, 2008, 8 (08) :2458-2462

[8] Water Desalination across Nanoporous Graphene [J].

Cohen-Tanugi, David ;

Grossman, Jeffrey C. .

NANO LETTERS, 2012, 12 (07) :3602-3608

[9] Ab initio study of solvated molecules: A new implementation of the polarizable continuum model [J].

Cossi, M ;

Barone, V ;

Cammi, R ;

Tomasi, J .

CHEMICAL PHYSICS LETTERS, 1996, 255 (4-6) :327-335

[10] A new ONIOM implementation in Gaussian98.: Part I.: The calculation of energies, gradients, vibrational frequencies and electric field derivatives [J].

Dapprich, S ;

Komáromi, I ;

Byun, KS ;

Morokuma, K ;

Frisch, MJ .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 461 :1-21

← 1 2 3 4 5 →