Abstract
Using first-principles theory, we investigated the adsorption performance of CoN4-CNT towards six small gases including NO, O2, H2, H2S, NH3, and CH4, for exploiting its potential application for chemical gas sensors. The frontier molecular orbital theory was conducted to help understand the conductivity change of the proposed material at the presence of gas molecules. The desorption behavior of gas molecules from CoN4-CNT surface at ambient temperature was analyzed as well to determine its suitability for sensing application. Results show that CoN4-CNT is a promising material for O2 and NH3 sensing due to their desirable adsorption and desorption behaviors while not appropriate for sensing NO due to the poor desorption ability and for sensing CH4 and H2 given the poor adsorption behavior. Our calculation would provide a first insight into the CoN4-embedded effect on the structural and electronic properties of single-walled CNT, and shed light on the application of CoN4-CNT towards sensing of small gases.
Similar content being viewed by others
References
Choi CH, Chung MW, Park SH, Woo SI (2013) Additional doping of phosphorus and/or sulfur into nitrogen-doped carbon for efficient oxygen reduction reaction in acidic media[J]. Phys Chem Chem Phys 15(6):1802–1805
Gui Y, Tang C, Zhou Q, Xu L, Zhao Z, Zhang X (2018) The sensing mechanism of N-doped SWCNTs toward SF6 decomposition products: a first-principle study[J]. Appl Surf Sci 440:846–852
Chai GL, Guo ZX (2016) Highly effective sites and selectivity of nitrogen-doped graphene/CNT catalysts for CO2 electrochemical reduction[J]. Chem Sci 7(2):1268–1275
Ayala P, Arenal R, Rümmeli M, Rubio A, Pichler T (2010) The doping of carbon nanotubes with nitrogen and their potential applications[J]. Carbon 48(3):575–586
Villalpando-Paez F, Zamudio A, Elias AL, Son H, Barros EB, Chou SG, Kim YA, Muramatsu H, Hayashi T, Kong J (2006) Synthesis and characterization of long strands of nitrogen-doped single-walled carbon nanotubes[J]. Chem Phys Lett 424(4–6):345–352
Liu Y, Jin Z, Wang J, Cui R, Sun H, Peng F, Wei L, Wang Z, Liang X, Peng L (2015) Nitrogen-doped single-walled carbon nanotubes grown on substrates: evidence for framework doping and their enhanced properties[J]. Adv Func Mater 21(5):986–992
Li DJ, Maiti UN, Lim J, Choi DS, Lee WJ, Oh Y, Lee GY, Kim SO (2014) Molybdenum sulfide/N-doped CNT forest hybrid catalysts for high-performance hydrogen evolution reaction[J]. Nano Lett 14(3):1228–1233
Lu Z, Yang M, Ma D, Lv P, Li S, Yang Z, Zhansheng L, Yang M, Ma D, Lv P (2017) CO oxidation on Mn-N4 porphyrin-like carbon nanotube: a DFT-D study[J]. Appl Surf Sci 426:1232–1240
Orellana Walter (2013) Catalytic properties of transition metal–N4 moieties in graphene for the oxygen reduction reaction: evidence of spin-dependent mechanisms[J]. J Phys Chem C 117(19):9812–9818
Kattel S, Atanassov P, Kiefer B (2014) A density functional theory study of oxygen reduction reaction on non-PGM Fe-Nx-C electrocatalysts[J]. Phys Chem Chem Phys 16(27):13800
Lu Z, Guoliang X, He C, Wang T, Yang L, Yang Z, Ma D (2015) Novel catalytic activity for oxygen reduction reaction on MnN4 embedded graphene: a dispersion-corrected density functional theory study[J]. Carbon 84(1):500–508
Lin IH, Lu YH, Chen HT (2016) Nitrogen-doped carbon nanotube as a potential metal-free catalyst for CO oxidation[J]. Phys Chem Chem Phys 18(17):12093–12100
Zhang P, Chen XF, Lian JS, Jiang Q (2012) Structural selectivity of CO oxidation on Fe/N/C catalysts[J]. J Phys Chem C 116(33):17572–17579
Gao F, Zhao GL, Wang Z, Bagayoko D, Liu DJ (2015) Catalytic reaction on FeN 4/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells [J]. Catal Commun 62:79–82
Jiménez-Ramírez LE, Camachomojica DC, Muñoz-Sandoval E, López-Urías F (2017) First-principles study of transition metal adsorbed on porphyrin-like motifs in pyrrolic nitrogen-doped carbon nanostructures[J]. Carbon 116:381–390
Cui H, Zhang X, Zhang J, Tang J (2018) Adsorption behaviour of SF6 decomposed species onto Pd4-decorated single-walled CNT: a DFT study[J]. Mol Phys 53:1–7
Cui H, Zhang X, Zhang J, Ali Mehmood M (2018) Interaction of CO and CH4 adsorption with noble metal (Rh, Pd, and Pt)-decorated N3-CNTs: a first-principles study[J]. ACS Omega 3(12):16892–16898
Cui H, Zhang X, Chen D, Tang J (2018) Pt & Pd decorated CNT as a workable media for SOF2 sensing: a DFT study[J]. Appl Surf Sci 471:335–341
Li X, Park S, Popov BN (2010) Highly stable Pt and PtPd hybrid catalysts supported on a nitrogen-modified carbon composite for fuel cell application [J]. J Power Sour 195(2):445–452
Yeung CS, Liu LV, Wang YA (2008) Adsorption of small gas molecules onto Pt-doped single-walled carbon nanotubes[J]. J Phys Chem C 112(19):199–206
Zhou X, Tian WQ, Wang XL (2010) Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules[J]. Sens Actuators B Chem 151(1):56–64
Cui H, Zhang X, Zhang G, Tang J (2019) Pd-doped MoS2 monolayer: a promising candidate for DGA in transformer oil based on DFT method[J]. Appl Surf Sci 470:1035–1042
Li S, Jiang J (2017) Adsorption behavior analyses of several small gas molecules onto Rh-doped single-walled carbon nanotubes[J]. Appl Phys A 123(10):669
Gao S, Li G-D, Liu Y, Chen H, Feng L-L, Wang Y, Yang M, Wang D, Wang S, Zou X (2015) Electrocatalytic H2 production from seawater over Co, N-codoped nanocarbons[J]. Nanoscale 7(6):2306–2316
Zhang X, Chen D, Cui H, Dong X, Xiao S, Tang J (2017) Understanding of SF6 decompositions adsorbed on cobalt-doped SWCNT: a DFT study[J]. Appl Surf Sci 420:371–382
Delley B (2000) From molecules to solids with the DMol3 approach[J]. J Chem Phys 113(18):7756–7764
Cui H, Zhang X, Chen D, Tang J (2018) Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: a DFT study[J]. Appl Surf Sci 447:594–598
Delley B (2002) Hardness conserving semilocal pseudopotentials[J]. Phys Rev B: Condens Matter 66(15):155125
Tkatchenko A, Di Stasio RA Jr, Head-Gordon M, Scheffler M (2009) Dispersion-corrected Møller-Plesset second-order perturbation theory[J]. J Chem Phys 131(9):171
Li K, Wang W, Cao D (2011) Metal (Pd, Pt)-decorated carbon nanotubes for CO and NO sensing[J]. Sens Actuators B Chem 159(1):171–177
Wang R, Zhang D, Zhang Y, Liu C (2006) Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde[J]. J Phys Chem B 110(37):18267–18271
Cui H, Zhang X, Xiao H, Tang J (2018) Theoretical study on electrical behavior of carbon chain inserted single-walled carbon nanotubes compared with Pt doped one[J]. Carbon Lett 25(1):55–59
Cui H, Zhang X, Yao Q, Miao Y, Tang J (2018) Rh-doped carbon nanotubes as a superior media for the adsorption of O2 and O3 molecules: a density functional theory study[J]. Carbon Lett 28(1):55–59
Feng Y, Li F, Hu Z, Luo X, Zhang L, Zhou XF, Wang HT, Xu JJ, Wang EG (2012) Tuning the catalytic property of nitrogen-doped graphene for cathode oxygen reduction reaction[J]. Phys Rev B Condens Matter 85(15):155454
Boys SF, Bernardi F (2002) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors[J]. Mol Phys 19(1):553–566
Ao ZM, Yang J, Li S, Jiang Q (2008) Enhancement of CO detection in Al doped graphene[J]. Chem Phys Lett 461(4):276–279
Kaniyoor A, Imran JR, Arockiadoss T, Ramaprabhu S (2009) Nanostructured Pt decorated graphene and multi walled carbon nanotube based room temperature hydrogen gas sensor[J]. Nanoscale 1(3):382
Pyykkö P, Atsumi M (2009) Molecular single-bond covalent radii for elements 1–118[J]. Chemistry 15(1):186–197
Shou R, Hata K, Nakano M, Suehiro J (2013) Chemical detection of SF6 decomposition products generated by AC and DC corona discharges using a carbon nanotube gas sensor[J]. Adv Mater Res 699:909–914
Han SW, Cha GB, Park Y, Hong SC (2017) Hydrogen physisorption based on the dissociative hydrogen chemisorption at the sulphur vacancy of MoS2 surface[J]. Sci Rep 7(1):7152
Mak T, Westerwaal RJ, Slaman M, Schreuders H, Van Vugt AW, Victoria M, Boelsma C, Dam B (2014) Optical fiber sensor for the continuous monitoring of hydrogen in oil[J]. Sens Actuators B Chem 190(190):982–989
Fan J, Wang F, Sun Q, Ye H, Jiang Q (2018) Application of polycrystalline SnO2 sensor chromatographic system to detect dissolved gases in transformer oil[J]. Sens Actuators B Chem 267:636–646
Yang AJ, Wang DW, Wang XH, Chu JF, Lv PL, Liu Y, Rong MZ (2017) Phosphorene: a promising candidate for highly sensitive and selective SF6 decomposition gas sensors[J]. IEEE Electron Device Lett 38(7):963–966
Cosoli P, Ferrone M, Pricl S, Fermeglia M (2008) Hydrogen sulphide removal from biogas by zeolite adsorption: part I. GCMC molecular simulations[J]. Chem Eng J 145(1):86–92
Zhang X, Dai Z, Chen Q, Tang J (2014) A DFT study of SO2 and H2S gas adsorption on Au-doped single-walled carbon nanotubes[J]. Phys Scr 89(6):065803
Sun X, Yang Q, Meng R, Tan C, Liang Q, Jiang J, Ye H, Chen X (2017) Adsorption of gas molecules on graphene-like InN monolayer: a first-principle study[J]. Appl Surf Sci 404:291–299
Cui H, Chen D, Zhang Y, Zhang X (2019) Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2 monolayer: a first-principles theory[J]. Sustain Mater Technol 20:e00094
Cui H, Zhang G, Zhang X, Tang J (2019) Rh-doped MoSe2 as toxic gas scavenger: a first-principles study[J]. Nanoscale Adv 2019(1):772–780
Cui H, Zhang X, Chen D, Tang J (2018) Geometric structure and SOF2 adsorption behavior of Ptn (n = 1–4) clustered (8,0) single-walled CNT using density functional theory[J]. J Fluorine Chem 211:148–153
Cui H, Liu T, Zhang Y, Zhang X (2019) Ru-InN monolayer as a gas scavenger to guard the operation status of SF6 insulation devices: a first-principles theory[J]. IEEE Sens J 19(13):5249–5255
Patel K, Roondhe B, Dabhi SD, Jha PK (2018) A new flatland buddy as toxic gas scavenger: a first principles study[J]. J Hazard Mater 351:337–345
Zhang YH, Chen YB, Zhou KG, Liu CH, Zeng J, Zhang HL, Peng Y (2009) Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study[J]. Nanotechnology 20(18):185504
Peng S, Cho K, Qi P, Dai H (2004) Ab initio study of CNT NO2 gas sensor[J]. Chem Phys Lett 387(4):271–276
Cui H, Zhang X, Li Y, Chen D, Zhang Y (2019) First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger[J]. Appl Surf Sci 494:859–866
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflicts of interest
The authors declare no conflict of interest.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Zhang, X., Wang, Y., Wang, Z. et al. Small gas adsorption on Co–N4 porphyrin-like CNT for sensor exploitation: a first-principles study. Carbon Lett. 30, 177–187 (2020). https://doi.org/10.1007/s42823-019-00083-3
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s42823-019-00083-3