Skip to main content
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
1.J Kong, N R Franklin, C Zhou et al., “Nanotube molecular wires as chemical sensors,” Science 287(5453), 622-625 (2000).
2.J Li, Y Lu, Q Ye et al., “Carbon nanotube sensors for gas and organic vapor detection,” Nano Letters 3(7), 929-933 (2003).
3.P G Collins, K Bradley, M Ishigami et al., “Extreme oxygen sensitivity of electronic properties of carbon nanotubes,” Science 287(5459), 1801-1804 (2000).
4.S Peng and K Cho, “Ab initio study of doped carbon nanotube sensors,” Nano Letters 3(4), 513-517 (2003).
5.B Huang, Z Li, Z Liu et al., “Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor,” The Journal of Physical Chemistry C 112(35), 13442-13446 (2008).
6.T O Wehling, K S Novoselov, S V Morozov et al., “Molecular doping of graphene,” Nano Letters 8(1), 173-177 (2008).
7.Z M Ao, J Yang, S Li et al., “Enhancement of CO detection in Al doped graphene,” Chemical Physics Letters 461(4), 276-279 (2008).
8.O Leenaerts, B Partoens, and F M Peeters, “Adsorption of small molecules on graphene,” Microelectronics Journal 40(4), 860-862 (2009).
9.A K Manna and S K Pati, “Tuning the electronic structure of graphene by molecular charge transfer: a computational study,” Chemistry–An Asian Journal 4(6), 855-860 (2009).
10.O Leenaerts, B Partoens, and F M Peeters, “Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study,” Physical Review B 77(12), 125416 (2008).
11.C Yi, W Wang, and C Shen, “The adsorption properties of CO molecules on single-layer graphene nanoribbons,” AIP Advances 4(3), 031330 (2014).
12.F Schedin, A K Geim, S V Morozov et al., “Detection of individual gas molecules adsorbed on graphene,” Nature Materials 6(9), 652-655 (2007).
13.B Y Wei, M C Hsu, P G Su et al., “A novel SnO2 gas sensor doped with carbon nanotubes operating at room temperature,” Sensors and Actuators B: Chemical 101(1), 81-89 (2004).
14.J Kong, M G Chapline, and H. Dai, “Functionalized carbon nanotubes for molecular hydrogen sensors,” Advanced Materials 13(18), 1384-1386 (2001).<1384::AID-ADMA1384>3.0.CO;2-8
15.J Andzelm, N Govind, and A Maiti, “Nanotube-based gas sensors–Role of structural defects,” Chemical Physics Letters 421(1), 58-62 (2006).
16.S Peng, K Cho, P Qi et al., “Ab initio study of CNT NO2 gas sensor,” Chemical Physics Letters 387(4), 271-276 (2004).
17.Y H Zhang, Y B Chen, K G Zhou et al., “Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study,” Nanotechnology 20(18), 185504 (2009).
18.H Gao, J Zhou, M Lu et al., “First-principles study of the IVA group atoms adsorption on graphene,” Journal of applied physics 107(11), 114311 (2010).
19.M P Hyman and J W Medlin, “Theoretical study of the adsorption and dissociation of oxygen on Pt (111) in the presence of homogeneous electric fields,” The Journal of Physical Chemistry B 109(13), 6304-6310 (2005).
20.M Wu, E Z Liu, M Y Ge et al., “Stability, electronic, and magnetic behaviors of Cu adsorbed graphene: A first-principles study,” Applied Physics Letters 94(10), 102505 (2009).
21.H J Yan, B Xu, S Q Shi et al., “First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries,” Journal of Applied Physics 112(10), 104316 (2012).
22.G Henkelman, A Arnaldsson, and H Jónsson, “A fast and robust algorithm for Bader decomposition of charge density,” Computational Materials Science 36(3), 354-360 (2006).
23.Y G Zhou, X T Zu, F Gao et al., “Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study,” Journal of Applied Physics 105(10), 104311 (2009).
24.Y Mao, J Yuan, and J Zhong, “Density functional calculation of transition metal adatom adsorption on graphene,” Journal of Physics: Condensed Matter 20(11), 115209 (2008).
25.Z Zhou, X Gao, J Yan et al., “Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations,” Carbon 44(5), 939-947 (2006).
26.M Chi and Y P Zhao, “Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study,” Computational Materials Science 46(4), 1085-1090 (2009).
27.Y Sun, L Chen, F Zhang et al., “First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene,” Solid State Communications 150(39), 1906-1910 (2010).
28.P A Denis, “Band gap opening of monolayer and bilayer graphene doped with aluminum, silicon, phosphorus, and sulfur,” Chemical Physics Letters 492(4), 251-257 (2010).
29.J Dai, J Yuan, and P Giannozzi, “Gas adsorption on graphene doped with B, N, Al, and S: a theoretical study,” Applied Physics Letters 95(23), 232105 (2009).
30.Y C Zhou, H L Zhang, and W Q Deng, “A 3N rule for the electronic properties of doped graphene,” Nanotechnology 24(22), 225705 (2013).

Data & Media loading...


Article metrics loading...



As a typical kinds of toxic gases, CO plays an important role in environmental monitoring, control of chemical processes, space missions, agricultural and medical applications. Graphene is considered a potential candidate of gases sensor, so the adsorption of CO molecules on various graphene, including pristine graphene, Nitrogen-doped graphene (N-doped graphene) and Aluminum-doped graphene (Al-doped graphene), are studied by using first-principles calculations. The optimal configurations, adsorption energies, charge transfer, and electronic properties including band structures, density of states and differential charge density are obtained. The adsorption energies of CO molecules on pristine graphene and N-doped graphene are −0.01 eV, and −0.03 eV, respectively. In comparison, the adsorption energy of CO on Al-doped graphene is much larger, −2.69 eV. Our results also show that there occurs a large amount of charge transfer between CO molecules and graphene sheet after the adsorption, which suggests Al-doped graphene is more sensitive to the adsorption of CO than pristine graphene and N-doped graphene. Therefore, the sensitivity of gases on graphene can be drastically improved by introducing the suitable dopants.


Full text loading...


Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd