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Based on density functional theory, the single O2 and CO adsorption on pristine and palladium (Pd) doped graphene are studied using first-principles calculations. By calculating the system adsorption energy, charge transfer, band structure and density of states (DOS), we find that compared with O2 and CO adsorbed on the pristine graphene, the Pd doped systems have high adsorption energies and large charge transfers. The reason is that the new energy levels which are brought into pristine graphene by the dopant Pd strengthened the interaction between graphene and the adsorbed gas molecule. Oxidizing gas O2 and reducing gas CO have obviously different effects on band structure and DOS of graphene. The DOS near the Fermi level of graphene has great change after adsorbing O2 and the change becomes smaller when O2 is adsorbed on Pd doped graphene, while there is almost no change in DOS when graphene adsorbs CO, which indicates that doping Pd on graphene adsorbing CO will not enhance the gas sensitivity. However, the adsorption energy increases, which can improve the gas sensing response speed when graphene adsorbs reducing gas.
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Keywords:
- graphene /
- Pd doping /
- adsorption /
- density functional theory
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[3] Castro Neto A H, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[4] Chen J H, Masa I, Jang C, Hines D R, Fuhrer M S, Williams E D 2007 Adv. Mater. 19 3623
[5] Stoller M D, Park S, Zhu Y, An J, Ruoff R S 2008 Nano Lett. 8 3498
[6] Schedin F, Geim A K, Morozov S V 2007 Nat. Mater. 6 652
[7] Kong J, Franklin N R, Zhou C, Chapline M G, Peng S, Cho K, Dai H 2000 Science 287 622
[8] Wehling T O, Novoselov K S, Morozov S V, Vdovin E E, Katsnelson M I, Geim A K, Lichtenstein A I 2008 Nano Lett. 8 173
[9] Leenaerts O, Partoens B, Peeters F M 2008 Phys. Rev. B 77 125416
[10] Huang B, Li Z Y, Liu Z R, Zhou G, Hao S G, Wu J, Gu B L, Duan W H 2008 Phys. Chem. C 112 13442
[11] Zhang F W, Sun Y Y, Chen L 2010 Solid State Commun. 150 1906
[12] Dai J Y, Yuan J M, Giannozzi P 2009 Appl. Phys. Lett. 95 232105
[13] Hu X H, Xu J M, Sun L T 2012 Acta Phys. Sin. 61 047106 (in Chinese) [胡小会, 许俊敏, 孙立涛 2012 物理学报 61 047106 ]
[14] Chung M G, Kim D H, Lee H M 2012 Sens. Actuators B 166-167 172
[15] Zhou M, Lu Y H 2011 Nanotechnology 22 385502
[16] Avouris P, Chen Z, Perebeinos V 2007 Nature Nanotech. 2 605
[17] Henkelman R, Arnaldsson A, Jonsson H 2006 Comput. Mater. Sci. 36 354
[18] Ma F, Zhang Z X, Jia H S, Liu X G, Hao Y Y, Xu B S 2010 J. Mol. Struct. 955 134
[19] Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 10 (in Chinese) [胡海鑫, 张振华, 刘新海, 邱明, 丁开和 2009 物理学报 58 10]
[20] Chan K T, Neaton J B, Cohen M L 2007 Phys. Rev. B 77 23543
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