Theoretical insights into the effects of the diameter and helicity on the adsorption of formic acid on silicon carbide nanotube
Source abstract
Abstract
The anchoring of small organic molecules onto the semiconductor surface has a great application for developing various molecular devices, such as novel solar cells, fuel cells, hybrid systems, sensors, and so on. In the present work, by carrying out detailed density-functional theory calculations, we have investigated the adsorption of the formic acid (HCOOH) molecule on planar and various curved silicon carbide (SiC) nanotubes. By considering both the molecular and dissociative adsorptions of HCOOH on these SiC nanomaterials, we found that the HCOOH molecule prefers to dissociate into HCOO and H group. Interestingly, different adsorption modes were found for HCOOH on SiC nanotubes, i.e. dissociative monodentate or bidentate adsorption, which depends on the tube diameter and helicity. For (n, 0) SiC nanotube, the monodentate adsorption mode is energetically favorable when n is less than 10. However, HCOOH prefers to be adsorbed on other (n, 0) SiC nanotubes in a bridged bidentate mode, which is similar to those of on (n, n) SiC nanotubes or planar SiC sheet. Moreover, upon HCOOH adsorption, these SiC nanomaterials remain to be of the semiconducting nature and their band gaps are decreased to different degrees. In addition, we also explored the effects of HCOOH coverage on its adsorption on SiC nanotube.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Carbon Nanotubes in Composites · Ionic liquids properties and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. Bai Z, Yang L, Li L, Lv J, Wang K, Zhang J (2009) A facile preparation of hollow palladium nanosphere catalysts for direct formic acid fuel cell. J Phys Chem C 113:10568–10573. doi: 10.1021/jp902713k10.1021/jp902713k ↗
2. Bent SF (2002) Organic functionalization of group IV semiconductor surfaces: principles, examples, applications, and prospects. Surf Sci 500:879–903. doi: 10.1016/S0039-6028(01)01553-910.1016/S0039-6028(01)01553-9 ↗
3. Boddien A, Gartner F, Mellmann D, Sponholz P, Junge H, Laurenczy G, Beller M (2011) Hydrogen storage in formic acid-amine adducts. Chimia 65:214–218. doi: 10.2533/chimia.2011.21410.2533/chimia.2011.214 ↗
4. Brandt K, Steinhausen M, Wandelt K (2008) Catalytic and electro-catalytic oxidation of formic acid on the pure and Cu-modified Pd (1 1 1)-surface. J Electroanal Chem 616:27–37. doi: 10.1016/j.jelechem.2007.12.01510.1016/j.jelechem.2007.12.015 ↗
5. Chen W, Xu L-P, Chen S (2009) Enhanced electrocatalytic oxidation of formic acid by platinum deposition on ruthenium nanoparticle surfaces. J Electroanal Chem 631:36–42. doi: 10.1016/j.jelechem.2009.03.00710.1016/j.jelechem.2009.03.007 ↗
6. Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92:508–517. doi: 10.1063/1.45845210.1063/1.458452 ↗
7. Delley B (2000) From molecules to solids with the DMOL3 approach. J Chem Phys 113:7756–7764. doi: 10.1063/1.131601510.1063/1.1316015 ↗
8. Enthaler S, Langermann JV, Schmidt T (2010) Carbon dioxide and formic acid-the couple for environmental-friendly hydrogen storage? Energy Environ Sci 3:1207–1217. doi: 10.1039/B907569K10.1039/b907569k ↗
9. Filler MA, Bent SF (2003) The surface as molecular reagent: organic chemistry at the semiconductor interface. Prog Surf Sci 73:1–56. doi: 10.1016/S0079-6816(03)00035-210.1016/S0079-6816(03)00035-2 ↗
10. Gao G, Kang HS (2008) First principles study of NO and NNO chemisorption on silicon carbide nanotubes and other nanotubes. J Chem Theory Comput 4:1690–1697. doi: 10.1021/ct800273c10.1021/ct800273c ↗
11. Gao W, Keith JA, Anton J, Jacob T (2010) Oxidation of formic acid on the Pt(111) surface in the gas phase. Dalton Trans 39:8450–8456. doi: 10.1039/C0DT00404A10.1039/c0dt00404a ↗
12. Gong XQ, Selloni A, Vittadini A (2006) Density functional theory study of formic acid adsorption on anatase TiO2(001): geometries, energetics, and effects of coverage, hydration, and reconstruction. J Phys Chem B 110:2804–2811. doi: 10.1021/jp056572t10.1021/jp056572t ↗
13. Hamers RJ (2008) Formation and characterization of organic monolayers on semiconductor surfaces. Annu Rev Anal Chem 1:707–726. doi: 10.1146/annurev.anchem.1.031207.11291610.1146/annurev.anchem.1.031207.112916 ↗
14. Henkelman G, Jonsson H (2000) Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113:9978. doi: 10.1063/1.132322410.1063/1.1323224 ↗
15. Hoshi N, Kida K, Nakamura M, Nakada M, Osada K (2006) Structural effects of electrochemical oxidation of formic acid on single crystal electrodes of palladium. J Phys Chem B 110:12480–12484. doi: 10.1021/jp060837210.1021/jp0608372 ↗
16. Huang JY, Huang HG, Lin KY, Liu QP, Sun YM, Xu GQ (2004) The structures of physisorbed and chemisorbed formic acid on Si(1 1 1)-7 × 7. Surf Sci 549:255–264. doi: 10.1016/j.susc.2003.12.01110.1016/j.susc.2003.12.011 ↗
17. Johnson TC, Morris DJ, Wills W (2010) Hydrogen generation from formic acid and alcohols using homogeneous catalysts. Chem Rev Soc 39:81–88. doi: 10.1039/B904495G10.1039/B904495G ↗
18. Jung C, Sánchez-Sánchez CM, Lin C-L, Rodríguez-López J, Bard AJ (2009) Electrocatalytic activity of Pd–Co bimetallic mixtures for formic acid oxidation studied by scanning electrochemical microscopy. Anal Chem 81:7003–7008. doi: 10.1021/ac901096h10.1021/ac901096h ↗
19. Kachian JS, Wong KT, Bent SF (2010) Periodic trends in organic functionalization of group IV semiconductor surfaces. Acc Chem Res 43:346–355. doi: 10.1021/ar900251s10.1021/ar900251s ↗
20. Li YF, Zhou Z, Chen YS, Chen ZF (2009) Do all wurtzite nanotubes prefer faceted ones? J Chem Phys 130:204706. doi: 10.1063/1.314009910.1063/1.3140099 ↗
21. Loscutoff PW, Bent SF (2006) Reactivity of the germanium surface: chemical passivation and functionalization. Annu Rev Phys Chem 57:467–495. doi: 10.1146/annurev.physchem.56.092503.14130710.1146/annurev.physchem.56.092503.141307 ↗
22. Lu X, Zhang QE, Lin MC (2001) Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: a computational study. Phys Chem Phys Chem 3:2156–2161. doi: 10.1039/B100343G10.1039/b100343g ↗
23. Makowski P, Thomas A, Kuhn P, Goettmann F (2009) Organic materials for hydrogen storage applications: from physisorption on organic solids to chemisorption in organic molecules. Energy Environ Sci 2:480–490. doi: 10.1039/B822279G10.1039/b822279g ↗
24. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192. doi: 10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
25. Nunzi F, Angelis FD (2011) DFT investigations of formic acid adsorption on single-wall TiO2 nanotubes: effect of the surface curvature. J Phys Chem C 115:2179–2186. doi: 10.1021/jp110132k10.1021/jp110132k ↗
26. Olsen RA, Kroes GJ, Henkelman G, Arnaldsson A, Jonsson H (2004) Comparison of methods for finding saddle points without knowledge of the final states. J Chem Phys 121:9776. doi: 10.1063/1.180957410.1063/1.1809574 ↗
27. Peng B, Wang H-F, Liu Z-P, Cai W-B (2010) Combined surface-enhanced infrared spectroscopy and first-principles study on electro-oxidation of formic acid at Sb-modified Pt electrodes. J Phys Chem C 114:3102–3107. doi: 10.1021/jp910497n10.1021/jp910497n ↗
28. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. doi: 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
29. Pham-Huu C, Keller N, Ehret G, Ledouxi MJ (2001) The first preparation of silicon carbide nanotubes by shape memory synthesis and their catalytic potential. J Catal 200:400–410. doi: 10.1006/jcat.2001.321610.1006/jcat.2001.3216 ↗
30. Reckien W, Kirchner B, Janetzko F, Bredow T (2009) Theoretical investigation of formamide adsorption on Ag(111) surfaces. J Phys Chem C 113:10541–10547. doi: 10.1021/jp811146m10.1021/jp811146m ↗
31. Staykov A, Kamachi T, Ishihara T, Yoshizawa K (2008) Theoretical study of the direct synthesis of H2O2 on Pd and Pd/Au surfaces. J Phys Chem C 112:19501–19505. doi: 10.1021/jp803021n10.1021/jp803021n ↗
32. Sun XH, Li CP, Wong WK, Wong NB, Lee CS, Lee ST, Teo BK (2002) Formation of silicon carbide nanotubes and nanowires via reaction of silicon (from disproportionation of silicon monoxide) with carbon nanotubes. J Am Chem Soc 124:14464–14471. doi: 10.1021/ja027399710.1021/ja0273997 ↗
33. Tao F, Xu Q (2004) Attachment chemistry of organic molecules on Si(111)-7 × 7. Acc Chem Res 37:882–893. doi: 10.1021/ar040048810.1021/ar0400488 ↗
34. Tao F, Bernasek SL, Xu G-Q (2009) Electronic and structural factors in modification and functionalization of clean and passivated semiconductor surfaces with aromatic systems. Chem Rev 109:3991–4024. doi: 10.1021/cr800353210.1021/cr8003532 ↗
35. Uhm S, Lee HJ, Kwon Y, Lee J (2008) A stable and cost-effective anode catalyst structure for formic acid fuel cells. Angew Chem Int Ed 47:10163–10166. doi: 10.1002/anie.20080346610.1002/anie.200803466 ↗
36. Uhm S, Lee HJ, Lee J (2009) Understanding underlying processes in formic acid fuel cells. Phys Chem Chem Phys 11:9326–9336. doi: 10.1039/B909525J10.1039/b909525j ↗
37. Wang H-F, Liu Z-P (2009) Formic acid oxidation at Pt/H2O interface from periodic DFT calculations integrated with a continuum solvation model. J Phys Chem C 113:17502–17508. doi: 10.1021/jp905988810.1021/jp9059888 ↗
38. Whaley SR, English DS, Hu EL, Barbara PF, Belcher AM (2000) Selection of peptides with semiconductor binding specificity for directed nanocrystal assembly. Nature 405:665–668. doi: 10.1038/3501504310.1038/35015043 ↗
39. Wu RQ, Yang M, Lu YH, Feng YP, Huang ZG, Wu QY (2008) Silicon carbide nanotubes as potential gas sensors for CO and HCN detection. J Phys Chem C 112:15985–15988. doi: 10.1021/jp804727c10.1021/jp804727c ↗
40. Yang J, Tian CG, Fu HG (2011) An effective strategy for small-sized and highly-dispersed palladium nanoparticles supported on graphene with excellent performance for formic acid oxidation. J Mater Chem 21:3384–3390. doi: 10.1039/C0JM03361H10.1039/c0jm03361h ↗
41. Yu XW, Pickup PG (2008) Recent advances in direct formic acid fuel cells (DFAFC). J Power Sources 182:124–132. doi: 10.1016/j.jpowsour.2008.03.07510.1016/j.jpowsour.2008.03.075 ↗
42. Zhao JX, Ding YH (2008) Silicon carbide nanotubes functionalized by transition metal atoms: a density-functional study. J Phys Chem C 112:2558–2564. doi: 10.1021/jp073722m10.1021/jp073722m ↗
43. Zhao JX, Ding YH (2009) Can silicon carbide nanotubes sense carbon dioxide? J Chem Theory Comput 5:1099–1105. doi: 10.1021/ct900006910.1021/ct9000069 ↗
44. Zhao M, Xia Y, Li F, Zhang RQ, Lee ST (2005) Strain energy and electronic structures of silicon carbide nanotubes: density functional calculations. Phys Rev B 71:085312. doi: 10.1103/PhysRevB.71.08531210.1103/PhysRevB.71.085312 ↗