Ammonia adsorption on graphene and graphene oxide: A first-principles study

Frontiers of Environmental Science and Engineering

Volumn 7, Issue 3, 2013, Pages 403-411

  Peng, Yue ^a   Li, Junhua ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

Adsorption; First principles calculations; Graphene oxide

Indexed keywords

EID: 84897079755     PISSN: 20952201     EISSN: 2095221X     Source Type: Journal    
DOI: 10.1007/s11783-013-0491-6     Document Type: Article

References (20)

1. Du A, Zhu Z, Smith S C. Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations. Journal of the American Chemical Society, 2010, 132(9): 2876-2877
2. Geim A K, Novoselov K S. The rise of graphene. Nature Materials, 2007, 6(3): 183-191
3. Schedin F, Geim A K, Morozov S V, Hill E W, Blake P, Katsnelson M I, Novoselov K S. Detection of individual gas molecules adsorbed on graphene. Nature Materials, 2007, 6(9): 652-655
4. 3, CO, NO2, and NO on graphene: A first-principles study. Physical Review B: Condensed Matter and Materials Physics, 2008, 77(12): 125416
5. Romero H E, Joshi P, Gupta A K, Gutierrez H R, Cole M W, Tadigadapa S A, Eklund P C. Adsorption of ammonia on graphene. Nanotechnology, 2009, 20(24): 245-501
6. 3 molecules on the solution-processed graphene sheets. Journal of Crystal Growth, 2011, 326(1): 208-211
7. Tang S, Cao Z. Adsorption of nitrogen oxides on graphene and graphene oxides: insights from density functional calculations. Journal of Chemical Physics, 2011, 134(4): 044710-044714
8. Mercuri F, Sgamellotti A, Valentini L, Armentano I, Kenny J M. Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study. Journal of Physical Chemistry B, 2005, 109(27): 13175-13179
9. Valentini L, Mercuri F, Armentano I, Cantalini C, Picozzi S, Lozzi L, Santucci S, Sgamellotti A, Kenny M. Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory. Chemical Physics Letters, 2004, 387(4-6): 356-361
10. Tang S, Cao Z. Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations. Journal of Chemical Physics, 2009, 131 (11): 114706-114708
11. Dreyer D R, Park S, Bielawski C W, Ruoff R S. The chemistry of graphene oxide. Chemical Society Reviews, 2010, 39(1): 228-240
12. Lerf A, He H, Forster M, Klinowski J. Structure of graphite oxide revisited. Journal of Physical Chemistry B, 1998, 102(23): 4477-4482
13. He H, Klinowski J, Forster M, Lerf A. A new structural model for graphite oxide. Chemical Physics Letters, 1998, 287(1-2): 53-56
14. Robinson J A, Snow E S, Bǎdescu S C, Reinecke T L, Perkins F K. Role of defects in single-walled carbon nanotube chemical sensors. Nano Letters, 2006, 6(8): 1747-1751
15. Delley B. From molecules to solids with the DMol approach. Journal of Chemical Physics, 2000, 113(18): 7756-7764
16. 2 anatase (101) surface determined by a first-principles study. Langmuir, 2010, 26(7): 4813-4821
17. Huang B, Li Z, Liu Z, Zhou G, Hao S, Wu J, Gu L, Duan W. Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor. Journal of Physical Chemistry C, 2008, 112(35): 13442-13446
18. 3. Physical Chemistry Chemical Physics, 2011, 13(2): 453-460
19. Joshi A, Rammohan A, Jiang Y, Ogunwumi S. Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten-doped ceria. Journal of Molecular Structure THEOCHEM, 2009, 912(1-3): 73-81
20. 3+ formation in trivalent doping of the CeO2(110) surface: the key role of dopant ionic radius. The Journal of Physical Chemistry C, 2011, 115(14): 6671-6681