Investigation of carbon monoxide adsorption onto sumanene (C21H12) decorated with Liþ ions toward its elimination

다국어 초록 (Multilingual Abstract)

One of the important techniques to attract gaseous pollutant is placement of metals or their cations on carbon-based materials. In this study, Liþ ions were applied in order to promote adsorption of CO gas on sumanene bowl-shaped nanostructure. The results of theoretical calculations at MP2/6-311þG(d,p)// B3LYP/6-31G(d) level showed that the binding energy (BE) for chemisorption of Liþ ions on sumanene in convex faces is higher than concave one and decreases with the number of Liþ from one to three. It is observed that above Liþ ions or between them in bridge form at inner surface of Liþ-sumanene configurations are the most appropriate sites for CO trapping. The CO-Liþ-sumanene systems possessed the higher BE than CO-sumanene systems. Natural population analysis (NPA) and natural bond orbital (NBO) analysis obviously revealed that charge distribution in sumanene is affected by lithium ions and not by CO molecules. Besides, density of state (DOS) curves specified that the energy gap in Liþ-sumanene reduced considerably after CO attraction. Consequently, decorated sumanene by Liþ ions is appropriate sorbent for removal CO contaminant from environment.

참고문헌 (Reference)

1 A. Frisch, 5 : 2009

2 D. Vijay, "Where to bind in buckybowls? The dilemma of a metal ionz" 14 : 3057-3065, 2012

3 J. -X. Zhao, "Theoretical study of the interactions of carbon monoxide with Rh-decorated (8, 0) single-walled carbon nanotubes" 110 : 411-416, 2008

4 S. F. Boys, "The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors" 19 : 553-566, 1970

5 E. Kose, "Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine" 97 : 435-448, 2012

6 S. Armakovic, "Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules" 20 : 2170-2183, 2014

7 S. Armakovic, "Setrajcic, Hydrogen storage properties of sumanene" 38 : 12190-12198, 2013

8 J. Mitschker, "New insight into CO photodesorption from C60" 116 : 11211-11218, 2012

9 S. Santucci, "NO2 and CO gas adsorption on carbon nanotubes: experiment and theory" 119 : 10904-10910, 2003

10 E. D. Glendening, "NBO 6.0: natural bond orbital analysis program" 34 : 1429-1437, 2013

11 E. Glendening, "NBO 5. G"

12 K. Pillay, "Multi-walled carbon nanotubes as adsorbents for the removal of parts per billion levels of hexavalent chromium from aqueous solution" 166 : 1067-1075, 2009

13 S. Armakovic, "Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties" 18 : 2859-2870, 2016

14 Y. -H. Zhang, "Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study" 20 : 185504-, 2009

15 M. J. Frisch, "Gaussian 03, Revision E. 01" Gaussian, Inc

16 Y. Xie, "First-principles study of CO and NO adsorption on transition metals doped (8, 0) boron nitride nanotube" 258 : 6391-6397, 2012

17 L. Wang, "Enhanced transport of 2, 20, 5, 50-polychlorinated biphenyl by Natural organic Matter (NOM) and surfactant-modified fullerene nanoparticles (n C60)" 46 : 5422-5429, 2012

18 A. Reisi-Vanani, "Effect of boron doping in sumanene frame toward hydrogen physisorption: a theoretical study" 41 : 15254-15265, 2016

19 C. Lee, "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density" 37 : 785-789, 1988

20 A. D. Becke, "Density-functional exchange-energy approximation with correct asymptotic behavior" 38 : 3098-3100, 1988

21 M. Hamadanian, "Density functional study of super cell N-doped (10, 0) zigzag single-walled carbon nanotubes as CO sensor" 22 : 1205-1211, 2011

22 M. Hamadanian, "Density functional study of Al/N co-doped (10, 0)zigzag single-walled carbon nanotubes as CO sensor" 82 : 497-502, 2014

23 Z. Ao, "Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene" 150 : 680-683, 2010

24 M. Hamadanian, "Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor" 58 : 45-50, 2012

25 A. Reisi-Vanani, "Computational investigation of the adsorption of molecular hydrogen on the nitrogen-doped corannulene as a carbon nanostructure" 621 : 146-151, 2014

26 Y. Zhang, "Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene" 110 : 22532-22541, 2006

27 S. Peng, "Chemical control of nanotube electronics" 11 : 57-, 2000

28 N. M. O'boyle, "Cclib: a library for packageindependent computational chemistry algorithms" 29 : 839-845, 2008

29 U. D. Priyakumar, "Cation-p interactions of curved polycyclic systems:M+ (M = Li and Na) ion complexation with buckybowls" 44 : 6043-6046, 2003

30 M. A. Hussain, "Buckybowls as adsorbents for CO2, CH4, and C2H2: binding and structural insights from computational study" 37 : 366-377, 2016

31 M. Pashangpour, "Adsorption of carbon monoxide on the pristine, B-and Al-doped C3N nanosheets" 21 : 116-123, 2015

32 H. Chang, "Adsorption of NH3 and NO2 molecules on carbon nanotubes" 79 : 3863-3865, 2001

33 O. Leenaerts, "Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study" 77 : 125416-, 2008

34 J. Lu, "Adsorption configuration of NH3 on single-wall carbon nanotubes" 405 : 90-92, 2005

35 L. Hojatkashani, "Adsorption behavior of CO on pristine and doped B doped B12P12 nanocage : a DFT study" 31 : 2087-2097, 2015

36 S. Peng, "Ab initio study of doped carbon nanotube sensors" 3 : 513-517, 2003

37 H. Sakurai, "A synthesis of sumanene, a fullerene fragment" 301 : 1878-, 2003

38 T. Amaya, "A molecular bowl sumanene" 47 : 10524-10535, 2011

39 M. Chen, "A density functional study of clean and hydrogen-covered a-MoO3(010): electronic structure and surface relaxation" 109 : 6854-6860, 1998