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Probing the electronic sensitivity of BN and carbon nanotubes to carbonyl sulfide: A theoretical study

Density functional theory calculations were employed to investigate the electronic and structural behavior of a pristine boron nitride nanotube (BNNT) and a single-walled carbon nanotube (CNT) toward carbonyl sulfide (COS) gas adsorption. It was
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  ProbingtheelectronicsensitivityofBNandcarbonnanotubestocarbonylsul 󿬁 de: A theoretical study Maziar Noei Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran a b s t r a c ta r t i c l e i n f o  Article history: Received 4 September 2016Received in revised form 13 October 2016Accepted 14 October 2016Available online 15 October 2016 Density functional theory calculations were employed to investigate the electronic and structural behavior of apristine boron nitride nanotube (BNNT) and a single-walled carbon nanotube (CNT) toward carbonyl sul 󿬁 de(COS) gas adsorption. It was found that when a COS molecule is adsorbed on the CNT, an energy of about 6.0kcal/mol is released and the HOMO-LUMO gap of CNT is decreased by about 38.7%. Thus, the electrical conduc-tivityoftheCNTissigni 󿬁 cantlyincreased,indicatingthattheCNTcanproduceanelectronicnoiseatthepresenceofCOSmolecules.TherecoverytimefortheCOSdesorptionfromthesurfaceofCNTiscalculatedtobeveryshort(~0.24  μ  s). Also, our  󿬁 nding and the literature review indicated that the CNT can selectively detect the COS gasamongdifferentonesincludingH 2 ,H 2 CO,H 2 S,O 2 ,etc.ComparedtotheCNT,theBNNTshowsahigherreactivitytowardtheCOS,butitselectronicpropertiesareinsensitivetothisgas.TheadsorptionenergyofCOSontheBNNTwas calculated to be about 11.3 kcal/mol.© 2016 Elsevier B.V. All rights reserved. Keywords: Carbon nanotubesBN nanotubesSensorDFTCarbonyl sul 󿬁 de 1. Introduction Carbonyl sul 󿬁 de (COS) is a poisonous, colorless, and  󿬂 ammable gaswhich can be assumed as an intermediate between CS 2  and CO 2 , beingvalence isoelectronic with both of them [1]. It decomposes to CO 2  andH 2 S in the presence of H 2 O and bases [2]. COS is used in production of chemicals such as thiocarbamate herbicides, and also as an agriculturalfumigant[1].COSisverytoxicanditcancauseconvulsions,suddencol-lapse, and death from respiratory paralysis [1,2]. In the experimentaltests with rats, about 50% of them died, exposing for 9 min to3000 ppm of COS [3]. Thus, sensitive identifying of COS molecules hasimportant applications in medical diagnostics and atmospheric moni-toring[4].SeveralmethodshavebeenpreviouslyintroducedforCOSde-tection including tunable laser absorption spectroscopy, gaschromatography,  󿬂 ame photometric detector, etc. [1,5]. Althoughthese techniques are reliable, they are complicated and expensive,thus,  󿬁 nding a simple and portable sensor is of great importance.The advent of nanotechnology accelerated development of gas sen-sorsbecauseofthehighsurface/volumeratioanduniqueelectronicsen-sitivity of nanostructures [6 – 18]. Up to now, several nanosensors havebeen presented for different gases such as CO, NO, H 2 S, H 2 , H 2 O, NH 3 ,etc. by theoreticalists and experimentalist [19 – 25]. Among thenanostructures, one dimensional tubular forms with nanoscale diame-tershaveextensivelyattractedtheattentionsbecauseoftheirhighelec-tronic sensitivity to the gas adsorption [26 – 36]. Carbon nanotubes(CNTs)andboronnitridenanotubes(BNNTs)aretwokindsofmaterialswhich considerably have been studied their sensitivity towardchemicals [37 – 41]. Compared to CNTs, the electronic properties of BNNTs are independent of the tube diameter, helicity, and the numberof tube walls, accompanied by the relative chemical inertness, superbresistance against oxidation, high thermal conductivity and heat resis-tance which make them oneof the most promising materials for nano-technology applications, especially in oxidative, hazardous, and hightemperature environments [42].It has been shown that the CNTs are excellent sensors for NH 3  andNO 2 buttheycannotdetectseveralchemicalssuchasCO,formaldehyde,organicvapors,etc.becauseofweakinteractionandsmallchargetrans-fer [43]. Similarly, the pristine BNNTs have shown sensitivity towardsome gases suchasacetoneand NO 2  gases [44,45], and insensitivityto-ward a large number of the others [46 – 51]. To overcome this problemseveral methods have been introduced including chemicalfunctionalization, doping, making defects in the structure of potentialsensor, and so on [52 – 56]. For example, Peyghan et al. [57] have shown that pristine silicon carbide nanotubes cannot detect COS gasand doping of Ag atoms makes these nanotubes sensitive to the pres-enceofthisgas.Butstructuralmanipulationisanexpensiveandcompli-cated task, and thus,  󿬁 nding a pristine nanosensor is of great  Journal of Molecular Liquids 224 (2016) 757 – 762 E-mail address:© 2016 Elsevier B.V. All rights reserved. Contents lists available at ScienceDirect  Journal of Molecular Liquids  journal homepage:  importance.Herein,weinvestigatethecapabilityofCNTsandBNNTsindetection of COS by means of density functional theory (DFT)calculations. 2. Computational methods We have selected a zigzag (8, 0) CNT and a (8, 0) BNNT that areconsistedof128atoms,inwhichtheendshavebeensaturatedwithhy-drogenatomstoreducetheboundaryeffects.Thefullgeometryoptimi-zationsandpropertycalculationsontheCNT and BNNTinthepresenceand absence of a COS molecule were performed using three parameterhybrid generalized gradient approximation with the B3LYP functionalaugmented with an empirical dispersion term (B3LYP-D) and the 6-31G basis set including the d-polarization function (denoted as 6-31G(d)) as implemented in the GAMESS suite of program [58]. GaussSumprogram was used to obtain DOS results [59]. The B3LYP density func- tionalhasbeenpreviouslyshowntoreproduceexperimentalpropertiesand has been commonly used in nanostructure studies [60 – 65]. It hasbeenalsodemonstratedthattheB3LYPprovidesanef  󿬁 cientandrobustbasis for calculations of III – V semiconductors by Tomic et al. capable of reliably predicting both ground state energies and the electronic struc-ture [66]. We have de 󿬁 ned the adsorption energy (E ad ) as follows:E ad  ¼  E tube ð Þ þ E COS ð Þ – E COS = tube ð Þ − E BSSE ð Þ ð 1 Þ whereE(COS/tube)isthetotalenergyoftheadsorbedCOSmoleculeonthe tube surface, and E (tube) and E (COS) are the total energies of thepristine tubes, and COS molecule, respectively. E (BSSE) is the basis setsuperposition error (BSSE) corrected for all interaction energies. Bythe de 󿬁 nition, positive values of E ad  correspond to exothermic process.The canonical assumption for Fermi level (E F ) is that in a molecule (atT=0K)itliesapproximatelyinthemiddleofthehighestoccupiedmo-lecular orbital (HOMO) and the lowest unoccupied molecular orbital(LUMO) energy gap (E g ). It is noteworthy to mention that, in fact,what lies in the middle of the E g  is the chemical potential, and sincethe chemical potential of a free gas of electrons is equal to its Fermilevel. The Fermi level is equal to (E HOMO  + E LUMO ) / 2, where E HOMO and E LUMO  are the HOMO and LUMO energies, respectively. 3. Results and discussion Partial structure and geometry parameters of the CNT and BNNThave been shown in Fig.1, in which two types of C \\ C (B \\ N) bondscan be identi 󿬁 ed, onewith thebondlength of 1.42 (1.46) Å and in par-allel with the tube axis, and another with bond length of 1.43 (1.47) Å,but not in parallel with the tube axis (diagonal). Unlike CNT, a rippledsurface was obtained for the optimized structure of BNNT; the moreelectronegativeatoms(Natoms)movedoutward,whilethemoreelec-tropositiveones(Batoms)movedinward.ThechargeanalysisusingtheNBO analysis indicates that a charge about 0.61  e  transfers from theboron atom to its neighboring nitrogen atom within the sidewall, indi-catingthattheB \\ Nbondsofthesidewallarepartiallyionic.Thelengthof optimized CNT and BNNT is about 15.66 and 16.03 Å, respectively.  3.1. COS adsorption on the BNNT  First, we have studied theinteraction of BNNTwith a COS molecule.To  󿬁 nd stable COS-adsorbed con 󿬁 gurations, several distinct starting Fig. 1.  Optimized structure and density of states (DOS) of (a) CNT, (b) BNNT. Distances are in angstrom.  Table 1 AdsorptionenergyofCOSontheBNNT(E ad ,kcal/mol),Fermilevelenergy(E F ),HOMOandLUMO energies, HOMO-LUMO energy gap (E g ) in eV. Q  T  is the NBO charge is transferredform the nanotube to COS.Structure E ad  Q  T  (e) E HOMO  E F  E LUMO  E g  Δ E g  (%) a BNNT  – –  − 6.26  − 3.70  − 1.13 5.13  – BN . 1  11.3 0.09  − 6.27  − 3.87  − 1.46 4.81 6.2 BN . 2  7.5 0.01  − 6.22  − 3.73  − 1.23 4.99 2.7 BN . 3  6.1  − 0.03  − 6.27  − 3.71  − 1.15 5.12 0.2 a The change of the E g  of BNNT after the adsorption of COS.758  M. Noei / Journal of Molecular Liquids 224 (2016) 757  – 762  structures were employed for optimization. Relevant data for E ad ,HOMO-LUMO gap (E g ), and NBO charge transfer (Q  T ) are summarizedin Table 1. After full relaxation with no constraints, three stable con 󿬁 g-urationswithE ad intherangeof 6.1to11.3kcal/molwerefound. Inthemost stable con 󿬁 guration ( BN . 1 , Fig. 2), C \\ O bond of COS was locatedon the top of parallel B \\ N bond and two C \\ N and O \\ B bonds withbond lengths of 2.96 and 2.92 Å were formed, respectively. In twoother con 󿬁 gurations labeled as  BN . 2  and  BN . 3 , the COS molecule isapproachedtothetubewallfrom itsoxygenandsulfurheadswithcor-responding E ad  of 7.5 and 6.1 kcal/mol, respectively. This indicates thatthe O-head of COS is more reactive than the S-head toward Lewis basesites (B atoms) due to higher electronegative of oxygen. Fig. 2.  Model for stable adsorption state for a COS molecule on the BNNT and their density of states (DOS). Distances are in Å.759 M. Noei / Journal of Molecular Liquids 224 (2016) 757  – 762  ThecalculatedvibrationalfrequencyofC \\ Obondofthemoleculeincon 󿬁 guration  BN . 1  (as the most stable COS/BNNT complex) is about2018 cm − 1 which is smaller than that in the free COS molecule (~2130 cm − 1 at B3LYP/6-31G*). This shows that this bond weakens dueto a charge transfer from the lone pairs of oxygen atom to the emptyp-orbital of the B atom and a  π -backbonding from the tube to theC \\ O empty  π * orbital. The calculations show that the bondlength of C \\ O is increased from 1.16 Å in free COS to 1.25 Å in the complex BN . 1 , con 󿬁 rming the vibrational frequency reduction. Overall, an NBOcharge of 0.09 e is transferred from the COS molecule to the BNNT.Herein,our main objective is to inspect the capability of the studiedtubesindetectionofCOSgas.Besidestheexpensiveexperimentaltech-niques, several theoretical methods have been employed to study thesensing behavior of nanostructures toward different toxic gases [67 – 70]. One of the most prevalent theoretical methods is based on thechange of E g  of adsorbent upon the gas adsorption [71 – 73]. The E g  isconnected to the population of conduction electrons (N) by the belowequation [71]:N  ¼  AT 3 = 2 exp  − E g = 2kT    ð 2 Þ where kistheBoltzmann'sconstantand A(electrons/m 3 K 3/2 ) isa con-stant. This procedure has been often used to show the nanostructuresensitivity toward a chemical and has exposed a good agreement withthe experimental results [71].Calculated DOS (Fig.1) plot reveals that thepristineBNNT is a semi-conductor with a large E g  of 5.13 eV. Its HOMO and LUMO lie at − 6.26and − 1.13 eV, respectively. By referring to Fig. 2, both conduction andvalence levels slightly move to Fermi level, so that E g  of the tube de-creased from 5.13 eV to 4.81, 4.99 and 5.12 eV in  BN . 1 ,  BN . 2  and  BN . 3 con 󿬁 gurations, respectively. These changes in the electronic propertiesare negligible, indicating that the BNNT is still a semiconductor afterthe COS adsorption. Thus, we conjecture that the electronic propertiesof pristine BNNT are insensitive to the COS molecule, and this tube isnot a proper sensor. Based on the Eq. (2), the conductivity of the tubewill not change signi 󿬁 cantly.  3.2. COS adsorption on the CNT  Inordertoobtainthestablecon 󿬁 gurationsofasingleadsorbed-COSontheCNT,variouspossibleinitialadsorptiongeometriesincludingsin-gle (carbon, oxygen or sulfur), double (C \\ O or C \\ S) and triple O – C – Sbondedatomstosidewallofthetubeondifferentadsorptionsiteswereconsidered. Two local minimum structures were obtained after the re-laxation process (Fig. 3). More detailed information about the simula-tion of the COS/CNT (con 󿬁 gurations  C . 1  and  C . 2 ) systems includingthe value of E ad , electronic properties and Q  T  for these con 󿬁 gurationsis listed in Table 2. In con 󿬁 guration  C . 1 , the interaction mainly occursbetween sulfur atom of COS molecule and C atom of the CNT with thebond length of 3.22 Å. In this con 󿬁 guration, a net charge of about 0.07 e transfersfromthetubetothemoleculeanditscorrespondingcalculat-ed E ad  value is about 5.3 kcal/mol. Fig. 3.  Model for stable adsorption state for a COS molecule on the CNT and their density of states (DOS). Distances are in Å.  Table 2 Adsorption energy ofCOS onthe CNT (E ad , kcal/mol),Fermilevel energy(E F ), HOMO andLUMO energies, HOMO-LUMO energy gap (E g ) in eV. Q  T  is the NBO charge is transferredform the nanotube to COS.Structure E ad  Q  T  (e) E HOMO  E F  E LUMO  E g  Δ E g  (%) a CNT  – –  − 3.94  − 3.79  − 3.63 0.31  – C . 1  6.0  − 0.07  − 3.93  − 3.84  − 3.74 0.19 38.7 C . 2  5.3  − 0.05  − 3.91  − 3.82  − 3.73 0.18 42.0 a The change of the E g  of CNT after the adsorption of COS.760  M. Noei / Journal of Molecular Liquids 224 (2016) 757  – 762  The most stable con 󿬁 guration is the complex  C . 2 , in which the oxy-gen and sulfur atoms of COS are close to C atoms of the tube (like 1, 4additiontohexagonalring)byadistanceof2.97and3.57Å,respective-ly. This con 󿬁 guration has anE ad of 6.0 kcal/mol anda charge transferof 0.05 e fromthetubetothemolecule.Thecalculatedvibrationalfrequen-cy of C \\ O bond of molecule in con 󿬁 guration  C . 2  is about 2042 cm − 1 which is smaller than that in the free COS (~2130 cm − 1 ). Our calcula-tions show that the C \\ O bond length is slightly increased from 1.16to1.17Åaftertheadsorptionprocesswhichisconsistentwithfrequen-cy change. Compared to the BNNT the interaction of the COS is weakerwith the CNT. The vibrational frequency of C \\ O bond in con 󿬁 guration C . 2 (islargerthanthatincomplex BN . 1 ,con 󿬁 rmingthestrongeradsorp-tion of COS on the BNNT in comparison to that on the CNT.FromtheDOSplotofthebareCNTinFig.1,itcanbeconcludedthatit is a semi-conducting material with an E g  of 0.31 eV. Its HOMO andLUMO lie at − 3.94 and − 3.63 eV, respectively. By referring to Fig. 3,inboth C . 1 and  C . 2 con 󿬁 gurations, conductionlevelmoves toloweren-ergiescomparedtothebaretube,whilevalencelevelremainsconstant,so the E g  of CNT decreased to 0.19 and 0.18 eV in the  C . 1  and  C . 2  struc-tures. These changes in the electronic properties are signi 󿬁 cant (about42%) which would result in an electrical conductivity change of thenanotubebasedontheEq.(2).Consequently,theelectricalconductivityoftheCNTchangesatthepresenceofCOSmolecule,producinganelec-tricalsignal. Theresults suggestthat theCNTswouldbepromisingcan-didates for serving as effective sensors to detect the presence of COSmolecules. It has been previously shown that pristine CNTs cannot de-tect various molecules such as CO, H 2 CO, H 2 , H 2 S, O 2 , etc. [74 – 76]. ThisindicatesthatCNTscandetectselectivelytheCOSmoleculesamongsev-eral gas molecules.Therecoveryofthesensorformtheadsorbedmoleculesisanessen-tial issue. Experimentally the recovery of a sensor is performed byheating to higher temperatures or by exposure to UV light [76]. The re-coverytimeofCNTforCOSgascanbepredictedfromthetransitionthe-ory as: τ  ¼  υ − 1 exp − E ad = kT ð Þ ð 3 Þ where k is the Boltzmann's constant (~1.99 × 10 − 3 kcal/mol·K), T istemperature, and  υ  the attempt frequency. The attempt frequency (~10 12 s − 1 )hasbeenusedexperimentallytotherecoveryofcarbonnano-tubesat room temperature[77]. If we usethis frequency,and theE ad of 6.0 kcal/mol (Table2,here,negative value is used) therecoverytime of COS from thesurface of CNTwill be about 0.24  μ  s, based on theEq. (3).ThisindicatesthattheCNTsenorbene 󿬁 tsfromashortrecoverytime.Asacomparison,therecoverytimeoftheSnO 2 microspheresandEr-dopedIn 2 O 3 nanotubesasachemicalsensorforH 2 COisaboutare25and38s,respectively [78,79]. It has been indicated thatfor NO 2  desorption fromthesurfaceofN-dopedCNTs,therecoverytimeisabout9ms[52].How-ever,therecoverytimeofCNTseemstobeshortenoughtobeusedinasensor device. 4. Conclusion The adsorption of COS on the CNT and BNNT has been investigatedusing DFT calculations. It was found that this molecule is weaklyadsorbed on both of the tubes, so that its interaction with BNNT (E ad  ~11.3 kcal/mol) is much stronger than that with the CNT (E ad  ~ 6.0kcal/mol). The adsorption process increases the electrical conductivityofCNT,whileitdoesnotaffectthatoftheBNNT,signi 󿬁 cantly.Therecov-ery timefor theCOS desorption fromthesurface of CNT iscalculatedtobeveryshort(~0.24 μ  s).OurresultsindicatethattheCNTcanactselec-tively in detection of COS among various gases such as CO, H 2 CO, H 2 ,H 2 S, O 2 , etc. References [1] P.D.N. Svoronos, T.J. Bruno, Carbonyl sul 󿬁 de: a review of its chemistry and proper-ties, Ind. Eng. Chem. Res. 41 (2002) 5321 – 5336.[2] G. Protoschill-Krebs, C. Wilhelm, J. Kesselmeier, Consumption of carbonyl sulphide(COS) by higher plant carbonic anhydrase (CA), Atmos. Environ. 30 (1996)3151 – 3156.[3] Chemical Summary for Carbonyl Sul 󿬁 de. U.S. Environmental Protection Agency.[4] J. Notholt, Z. Kuang, C.P. Rinsland, G.C. Toon, M. Rex, N. Jones, T. Albrecht, H.Deckelmann, J. Krieg, C. Weinzierl, H. Bingemer, R. Weller, O. 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