Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

被引：170

作者：

Rad, Ali Shokuhi ^{[1
]}

Shabestari, Sahand Sadeghi ^{[2
]}

Mohseni, Soheil ^{[1
]}

Aghouzi, Samaneh Alijantabar ^{[1
]}

机构：

[1] Islamic Azad Univ, Qaemshahr Branch, Dept Chem Engn, Qaemshahr, Iran

[2] Islamic Azad Univ, Sci & Res Branch, Dept Chem Engn, Tehran, Iran

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2016年 / 237卷

关键词：

Nanostructure; Ozone; Adsorbent; Graphene; B-doped grapheme; DFT;

D O I：

10.1016/j.jssc.2016.02.023

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We investigated the structure, adsorption, electronic states, and charge transfer of O-3, SO2 and SO3 molecules on the surface of a B-doped graphene using density functional theory (DFT). We found weak physisorption of SO2 (- 10.9 kJ/mole, using B3LYP-D) and SO3 (- 15.7 kJ/mole, using B3LYP-D) on the surface of B-doped graphene while there is strong chemisorption for O-3(- 96.3 kJ/mole, using B3LYP-D) on this surface. Our results suggest the potential of B-doped graphene as a selective sensor/adsorbent for O-3 molecule. We noticed some change in hybridizing of boron from sp(2) to sp(3) upon adsorption of O-3 which cases transformation of the adsorbent from 2D to 3D. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：204 / 210

页数：7

共 35 条

[1] Enhancement of CO detection in Al doped graphene [J].

Ao, Z. M. ;

Yang, J. ;

Li, S. ;

Jiang, Q. .

CHEMICAL PHYSICS LETTERS, 2008, 461 (4-6) :276-279

[2] Edge-functionalized and substitutionally doped graphene nanoribbons:: Electronic and spin properties [J].

Cervantes-Sodi, F. ;

Csanyi, G. ;

Piscanec, S. ;

Ferrari, A. C. .

PHYSICAL REVIEW B, 2008, 77 (16)

[3]

Dai J., 2009, Applied Physics Letters, V95

[4] Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine [J].

Duan, Yuhua ;

Stinespring, Charter D. ;

Chorpening, Benjamin .

CHEMISTRYOPEN, 2015, 4 (05) :642-650

[5] Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path. [J].

Ferrighi, Lara ;

Datteo, Martina ;

Di Valentin, Cristiana .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (01) :223-230

[6] Liquid separation by a graphene membrane [J].

Fileti, E. E. ;

Dalpian, G. M. ;

Rivelino, R. .

JOURNAL OF APPLIED PHYSICS, 2010, 108 (11)

[7] Boron substituted graphene: energy landscape for hydrogen adsorption [J].

Firlej, L. ;

Kuchta, B. ;

Wexler, C. ;

Pfeifer, P. .

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2009, 15 (03) :312-317

[8]

Foukolaei V. P., 2015, SYNTHETIC MET

[9] DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates [J].

Freitas, R. R. Q. ;

Rivelino, R. ;

de Brito Mota, F. ;

de Castilho, C. M. C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (44) :12348-12356

[10]

Frisch M., 2009, Gaussian. Revis D, V09, P01

← 1 2 3 4 →