The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study
Source abstract
Abstract
The aim of this work is to study the structural, electrical, NMR, NBO and quantum parameters of the adsorption of CO molecule on pristine, As, B and BAs doped (4, 4) armchair aluminum nitride nanotubes (AlNNTs). The considerable changes in the adsorption energies, gap energies, global hardness, NBO, and NMR parameters show the high sensitivity and significant change of the electronic properties of AlNNTs to doping of As, B, BAs atoms and CO molecule adsorption. The results reveal that the As, B, and BAs atoms replaced in AlNNTs are good candidates for CO adsorption and increase the adsorption of CO molecule on the surface of nanotube. The gap energy of all adsorption models is in the range of 3.51–4.45 eV. The analysis of NMR parameters indicate that the CSI values of Al and N sites around the adsorption position of the AIV model decrease significantly from the original values, while they increase significantly from the original values for the AII and BII models. The NBO charge values of CO molecule in the AIV model are negative while they are positive for the other models. The positive values of NBO charge prove that CO molecule is an electron acceptor and decrease charge density around nanotube surface.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · GaN-based semiconductor devices and materials · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (42)
Show source-provided references
1. Prockop, L.D., Chichkova, R.I.: Carbon monoxide intoxication: an updated review. J. Neurol. Sci. 262, 122–130 (2007)10.1016/j.jns.2007.06.037 ↗
2. Buckley, N.A., Isbister, G.K., Stokes, B., Juurlink, D.N.: Hyperbaric oxygen for carbon monoxide poisoning. Toxicol. Rev. 24, 75–92 (2005)10.2165/00139709-200524020-00002 ↗
3. Omaye, S.T.: Metabolic modulation of carbon monoxide toxicity. Toxicology 180, 139–150 (2002)10.1016/S0300-483X(02)00387-6 ↗
4. Donnay, A.: A True Tale of A Truly Haunted House. Ghostvillage.com . Retrieved 2008, pp. 12–16 (2004)
5. Ernst, A., Zibrak, J.D.: Carbon monoxide poisoning. N. Engl. J. Med. 339, 1603–1608 (1998)10.1056/NEJM199811263392206 ↗
6. Zhuiykov, S., Wlodarski, W., Li, Y.: Nanocrystalline V 2 O 5–TiO 2 thin-films for oxygen sensing prepared by sol–gel process. Sens. Actuators B Chem. 77, 484–490 (2001)10.1016/S0925-4005(01)00739-0 ↗
7. Malavasi, L., Tealdi, C., Montenero, A., Tulliani, J.M., Moggi, P., Guglielmi, M., Flor, G., Lorenzi, A., Martucci, A., Montanaro, L.: Materials development for CO-detection with improved selectivity through catalytic activation. Sens. Actuators, B 118, 121–128 (2006)10.1016/j.snb.2006.04.008 ↗
8. Nagarajan, V., Chandiramouli, R.: NiO nanocone as a CO sensor DFT investigation. Struct. Chem. 25, 1765–1771 (2014)10.1007/s11224-014-0451-1 ↗
9. Beheshtian, J., Kamfiroozi, M., Bagheri, Z., Ahmadi, A.: Computational study of CO and NO adsorption on magnesium oxide nanotubes. Physica E 44, 546–549 (2011)10.1016/j.physe.2011.09.016 ↗
10. Iijima, S.: Helical microtubules of graphitic carbon. Nature 354, 56–58 (1991)10.1038/354056a0 ↗
11. Balasubramanian, C., Bellucci, S., Castrucci, P., De Crescenzi, M., Bhoraskar, S.V.: Chem. Phys. Lett. 383, 188–191 (2004)10.1016/j.cplett.2003.11.028 ↗
12. Stan, G., Ciobanu, C., Thayer, T., Wang, G., Creighton, J., Purushotham, K., Bendersky, L., Cook, R.: Elastic moduli of faceted aluminum nitride nanotubes measured by contact resonance atomic force microscopy. Nanotechnology 20, 35706–357014 (2009)10.1088/0957-4484/20/3/035706 ↗
13. Zhang, D., Zhang, R.: Theoretical prediction on aluminum nitride nanotubes. Chem. Phys. Lett. 371, 426–432 (2003)10.1016/S0009-2614(03)00289-6 ↗
14. Tondare, V., Balasubramanian, C., Shende, S., Joag, D., Godbole, V., Bhoraskar, S., Bhadhade, M.: Field emission from open ended aluminum nitride nanotubes. Appl. Phys. Lett. 80, 4813–4815 (2002)10.1063/1.1482137 ↗
15. Yin, B., Bando, Y., Zhu, Y., Li, M., Tang, C., Golberg, D.: Single-crystalline AlN nanotubes with carbon-layer coatings on the outer and inner surfaces via a multiwalled-carbon-nanotube-template-induced route. Adv. Mater. 17, 213–217 (2005)10.1002/adma.200400105 ↗
16. Stan, G., Ciobanu, C.V., Thayer, T.P., Wang, G.T., Creighton, J.R., Purushotham, K.P., Bendersky, L.A., Cook, R.F.: Elastic moduli of faceted aluminum nitride nanotubes measured by contact resonance atomic force microscopy. Nanotechnology 20, 35706–357014 (2009)10.1088/0957-4484/20/3/035706 ↗
17. Fan, Y.: Formation of crystalline AlN nanotubes by a roll-up approach. Mater. Lett. 65, 1900–1902 (2011)10.1016/j.matlet.2011.03.084 ↗
18. Strite, S., Morkoc, H.: GaN, AlN, and InN: a review. J. Vac. Sci. Technol., B 10, 1237–1266 (1992)10.1116/1.585897 ↗
19. Jain, C., Willander, M., Narayan, J., Van Overstraeten, R.: III–nitrides: growth, characterization, and properties. J. Appl. Phys. 87, 965–1006 (2000)10.1063/1.371971 ↗
20. Ruterana, P., Albrecht, M., Neugebauer, J.: Nitride Semiconductors: Handbook on Materials and Devices. Wiley, New York (2006)
21. Ahmadi, A., Beheshtian, J., Hadipour, N.L.: Interaction of NH3 with aluminum nitride nanotube: electrostatic vs. covalent. Phys. E 43, 1717–1719 (2011)10.1016/j.physe.2011.05.029 ↗
22. Ahmadi, A., Kamfiroozi, M., Beheshtian, J., Hadipour, N.L.: The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3. Struct. Chem. 22, 1261–1265 (2011)10.1007/s11224-011-9820-1 ↗
23. Jiao, Y., Du, A., Zhu, Z., Rudolph, V., Smith, S.C.: A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes. J. Mater. Chem. 20, 10426–10430 (2010)10.1039/c0jm01416h ↗
24. Beheshtian, J., Bagheri, Z., Kamfiroozi, M., Ahmadi, A.: A theoretical study of CO adsorption on aluminum nitride nanotubes. Struct. Chem. 23, 653–657 (2012)10.1007/s11224-011-9911-z ↗
25. Ahmadi, A., Hadipour, N.L., Kamfiroozi, M., Bagheri, Z.: Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde. Sens. Actuators B Chem. 161, 1025–1029 (2012)10.1016/j.snb.2011.12.001 ↗
26. Ahmadi, A., Omidvar, A., Hadipour, N.L., Bagheri, Z., Kamfiroozi, M.: Can aluminum nitride nanotubes detect the toxic NH 3 molecules? Physica E 44, 1357–1360 (2012)10.1016/j.physe.2012.02.018 ↗
27. Ahmadi-Peyghan, A., Baei, M.T., Hashemian, S., Torabi, P.: Adsorption of CO molecule on AlN nanotubes by parallel electric field. J. Mol. Model. 19, 859–870 (2013)10.1007/s00894-012-1614-x ↗
28. Rezaei-Sameti, M.: Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): a NMR study. Phys. B 407, 3717–3721 (2012)10.1016/j.physb.2012.05.047 ↗
29. Rezaei-Sameti, M.: The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: a DFT study. Phys. B 407, 22–26 (2012)10.1016/j.physb.2011.09.020 ↗
30. Rezaei-Sameti, M.: The effects of SiC-doped on the NMR parameters of the armchair and zigzag models of aluminum phosphide nanotubes: a DFT study. Physica E 44, 1770–1775 (2012)10.1016/j.physe.2011.12.016 ↗
31. Rezaei-Sameti, M., Yaghoobi, S.: Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs. Comput. Condens. Matter 3, 21–29 (2015)10.1016/j.cocom.2015.01.001 ↗
32. O’Boyle, N.M., Tenderholt, A.L., Langner, K.M.: Cclib: a library for package‐independent computational chemistry algorithms. J. Comput. Chem. 29, 839–845 (2008)10.1002/jcc.20823 ↗
33. Beheshtian, J., Baei, M.T., Ahmadi Peyghan, A., Bagheri, Z.: Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study. J. Mol. Model. 18, 4745–4750 (2012)10.1007/s00894-012-1476-2 ↗
34. Rastegar, S.F., Hadipour, N.L., Soleymanabadi, H.: Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets. J. Mol. Model. 20, 1–6 (2014)10.1007/s00894-014-2439-6 ↗
35. de Almeida, J.E., de Brito, M.F., de Castilho, C., Kakanakova-Georgieva, A., Gueorguiev, G.K.: Defects in hexagonal-AlN sheets by first-principles calculations. Eur. Phys. J. B 85, 1–9 (2012)10.1140/epjb/e2011-20538-6 ↗
36. Reed, A.E., Curtiss, L.A., Weinhold, F.: For a deeper discussion of this approach, see for example. Chem. Rev. 88, 899–926 (1988)10.1021/cr00088a005 ↗
37. Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M., Montgomery, J.A.: General atomic and molecular electronic structure system. J. Comput. Chem. 14, 1347–1363 (1993)10.1002/jcc.540141112 ↗
38. Ditchfield, R., Hehre, W.J., Pople, J.A.: GAUSSIAN 70 Program, QCPE No 236. J. Chem. Phys. 54, 724–728 (1971)10.1063/1.1674902 ↗
39. Parr, R.G., Pearson, R.G.: Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc. 105, 7512–7516 (1983)10.1021/ja00364a005 ↗
40. Politzer, P., Murray, J.S., Bulat, F.A.: Average local ionization energy: a review. J. Mol. Model. 16, 1731–1742 (2010)10.1007/s00894-010-0709-5 ↗
41. Mulliken, R.S.: A new electroaffinity scale; together with data on valence states and on valence ionization potentials and electron affinities. J. Chem. Phys. 2, 782–793 (1934)10.1063/1.1749394 ↗
42. Tabtimsai, C., Keawwangchai, S., Nunthaboot, N., Ruangpornvisuti, V., Wanno, B.: Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and Stone–Wales defected single-walled carbon nanotubes. J. Mol. Model. 18, 3941–3949 (2012)10.1007/s00894-012-1388-1 ↗