Abstract
The interaction of small gas molecules (\(\hbox {CCl}_{4}\), \(\hbox {CH}_{4}\), \(\hbox {NH}_{3}\), \(\hbox {CO}_{2}\), \(\hbox {N}_{2}\), CO, \(\hbox {NO}_{2}, \hbox {CCl}_{2}\hbox {F}_{2}\), \(\hbox {SO}_{2}\), \(\hbox {CF}_{4}\), \(\hbox {H}_{2}\)) on pure and aluminium-doped graphene were investigated by using the density functional theory to explore their potential applications as sensors. It has been found that all gas molecules show much stronger adsorption on the Al-doped graphene than that of pure graphene (PG). The Al-doped graphene shows the highest adsorption energy with \(\hbox {NO}_{2}\), \(\hbox {NH}_{3}\) and \(\hbox {CO}_{2}\) molecules, whereas the PG binds strongly with \(\hbox {NO}_{2}\). Therefore, the strong interactions between the adsorbed gas molecules and the Al-doped graphene induce dramatic changes to graphene’s electronic properties. These results reveal that the sensitivity of graphene-based gas sensor could be drastically improved by introducing the appropriate dopant or defect. It also carried out the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap of the complex molecular structure that has been explored by M06/6-31++G** method. These results indicate that the energy gap fine tuning of the pure and Al-doped graphene can be affected through the binding of small gas molecules.
Similar content being viewed by others
References
Hirsch A 2010 Nat. Mater. 9 868
Rao C N R, Sood A K, Subrahmanyam K S and Govindaraj A 2009 Angew. Chem. Int. Ed. 48 7752
Iijima S 1991 Nature 354 56
Liu J, Cui L and Losic D 2013 Acta Biomater. 9 9243
Dinadayalane T C and Leszcznski J 2010 Struct. Chem. 21 1155
Liang F and Chen B 2010 Curr. Med. Chem. 17 10
Zhu Y, Murali S, Cai W, Li X, Suk J W, Potts J R et al 2010 Adv. Mater. 22 3906
Goldoni A, Larciprete R, Petaccia L and Lizzit S 2003 J. Am. Chem. Soc. 125 11329
Guo Z, Feng Y, He S, Qu M, Chen H, Liu H et al 2012 Adv. Mater. 25 584
Zhong J, Chiou J, Dong C, Glans P A, Pong W F, Chang C et al 2012 Appl. Phys. Lett. 100 201605
Umadevi D, Panigrahi S and Sastry G N 2014 Acc. Chem. Res. 47 2574
Vijay D and Sastry G N 2010 Chem. Phys. Lett. 485 235
Shi G, Ding Y and Fang H 2012 J. Comput. Chem. 33 1328
Grabowski S J and Lipkowski P 2011 J. Phys. Chem. A 115 4765
Mahadevi A S and Sastry G N 2016 Chem. Rev. 116 2775
Charlier J C 2002 Acc. Chem. Res. 35 1063
Huang P, Zhu H, Jing L, Zhao Y and Cao X 2011 ACS Nano 5 7945
Dougherty D A 1996 Science 271 163
Kim S K, Hu S, Tarakeshwar P and Lee J Y 2000 Chem. Rev. 100 4145
Ready A S and Sastry G N 2005 J. Phys. Chem. A 109 8893
Schedin F, Geim A K, Morozov S V, Hill E W, Blake P, Katsnelson M I et al 2007 Nat. Mater. 6 652
Wang X, Sun G, Routh P, Kim D H, Huang W and Chen P 2014 Chem. Soc. Rev. 43 7067
Lherbier A, Blase R X, Niquet Y, Triozon F and Roche S 2008 Phys. Rev. Lett. 101 036808
Lv Y-A, G-l Zhuang G-I, Wang J-g, Jia Y-B and Xie Q 2011 Phys. Chem. Chem. Phys. 13 12472
Cho B, Yoon J, Hahm M G, Kim D H, Kim A R, Kahng Y H et al 2014 J. Mater. Chem. 2 5280
Kong J, Franklin N, Zhou C, Chapline M, Peng S, Cho K et al 2000 Science 287 622
Umadevi D and Sastry G N 2011 J. Phys. Chem. C 115 9656
Umadevi D and Sastry G N 2011 J. Phys. Chem. Lett. 2 1572
Chen W, Duan L and Zhu D 2007 Environ. Sci. Technol. 41 8295
Panigrahi S, Bhattacharya S, Banerjee S and Bhattacharyya D 2012 J. Phys. Chem. C 116 4374
Roman T, Dino W A, Nakanishi H and Kasai H 2006 Eur. Phys. J. D. 38 117
Kumar A, Reddy A L M, Mukherjee A, Dubey M, Zhan X, Singh N et al 2011 ACS Nano 5 4345
Reddy A L M, Srivastav A, Gowda S R, Gullapalli H, Dubey M and Ajayan P M 2010 ACS Nano 4 6337
Rao J S, Zipse H and Sastry G N 2009 J. Phys. Chem. B 113 7225
Sharma B, Rao J S and Sastry G N 2011 J. Phys. Chem. A 115 1971
Mahadevi A S and Sastry G N 2011 J. Phys. Chem. B 115 703
Umadevi D and Sastry G N 2015 Phys. Chem. Chem. Phys. 17 30260
Zhang Y H, Chen Y B, Zhou K C, Liu C H, Zeng J, Zhang H L et al 2009 Nanotechnology 20 185504
Zou Y, Li F, Zhu Z H, Zhao M W, Xu X G and Su X Y 2011 Eur. Phys. B 81 475
Becke A D 1993 J. Chem. Phys. 98 5648
Ditchfield R, Hehre W J and Pople J A 1971 J. Chem. Phys. 54 724
Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R et al 2010 Gaussian Inc., Wallingford, CT
Zhao Y and Truhlar D G 2008 Theor. Chem. Acc. 120 215
Petersson G A, Bennett A, Tensfeldt T G, Al-Laham M A, Shirley W A and Mantzaris J 1988 J. Chem. Phys. 89 2193
Petersson G A and Al-Laham M A 1991 J. Chem. Phys. 94 6081
Frisch M J, Pople J A and Binkley J S 1984 J. Chem. Phys. 80 3265
Dai J Y and Yuan J M 2010 Phys. Rev. B 81 165414
Bai L and Zhou Z 2007 Carbon 45 2105
Charles W, Bauschlicher J and Ricca A 2004 Phys. Rev. B 70 115409
Acknowledgements
Dharmveer Singh and Asheesh Kumar acknowledge their financial support from the University Grants Commission (UGC), New Delhi.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Singh, D., Kumar, A. & Kumar, D. Adsorption of small gas molecules on pure and Al-doped graphene sheet: a quantum mechanical study. Bull Mater Sci 40, 1263–1271 (2017). https://doi.org/10.1007/s12034-017-1478-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12034-017-1478-x