Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

被引：118

作者：

Rad, Ali Shokuhi ^{[1
]}

Foukolaei, Vahid Pouralijan ^{[1
]}

机构：

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

来源：

SYNTHETIC METALS | 2015年 / 210卷

关键词：

Density functional theory graphene; Al-doped graphene; Adsorption; Nanostructure; DFT; SENSOR; REACTIVITY; MOLECULES; PRISTINE; NANOTUBE; METHANE; SO2;

D O I：

10.1016/j.synthmet.2015.09.026

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the structure, adsorption energy, charge transfer and the electronic states of CO, CO2, H2O molecules on the surface of pristine and Al-doped graphene sheets using density functional theory calculations. The adsorption energies have been calculated for the most stable configurations of the molecules on the surface of pristine and Al-doped graphene. Our calculated adsorption energies for the most stable states for CO, CO2 and H2O were -53.8 kJ mol(-1),-102.6 kJ mol(-1), and -120.5 kJ mol(-1) which are correspond to chemisorption process. These results point to the suitability of Al-doped graphene as a powerful adsorbent for practical applications. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：171 / 178

页数：8

共 36 条

[1]

[Anonymous], 2016, Gaussian

[2]

Ao Z., 2011, APPL AL MODIFIED GRA

[3] 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

[4] 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)

[5] Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study [J].

Chi, Mei ;

Zhao, Ya-Pu .

COMPUTATIONAL MATERIALS SCIENCE, 2009, 46 (04) :1085-1090

[6] 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

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

Fileti, E. E. ;

Dalpian, G. M. ;

Rivelino, R. .

JOURNAL OF APPLIED PHYSICS, 2010, 108 (11)

[8] 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

[9] Theoretical Investigation of CO2 Adsorption on Graphene [J].

Lee, Kun-Joon ;

Kim, Seung-Joon .

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2013, 34 (10) :3022-3026

[10] Water on graphene: Hydrophobicity and dipole moment using density functional theory [J].

Leenaerts, O. ;

Partoens, B. ;

Peeters, F. M. .

PHYSICAL REVIEW B, 2009, 79 (23)

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