Au-decorated BN nanotube as a breathalyzer for potential medical applications

Boulos, 2020, BioMed Central, 19, 8 Novel, 2020, The epidemiological characteristics of an outbreak of 2019 novel coronavirus diseases (COVID-19) in China, Zhonghua liu xing bing xue za zhi= Zhonghua liuxingbingxue zazhi, 41, 145 Xu, 2020, Pathological findings of COVID-19 associated with acute respiratory distress syndrome, Lancet Respir. Med., 8, 420, 10.1016/S2213-2600(20)30076-X Gouma, 2017, Novel isoprene sensor for a flu virus breath monitor, Sensors, 17, 199, 10.3390/s17010199 Mashir, 2011, Effect of the influenza A (H1N1) live attenuated intranasal vaccine on nitric oxide (FE NO ) and other volatiles in exhaled breath, Journal of Breath Research, 5, 10.1088/1752-7155/5/3/037107 Phillips, 2010, Effect of influenza vaccination on oxidative stress products in breath, Journal of Breath Research, 4, 10.1088/1752-7155/4/2/026001 Kamel, 2020, Theoretical insights into the intermolecular and mechanisms of covalent interaction of Flutamide drug with COOH and COCl functionalized carbon nanotubes: a DFT approach, Chemical Review and Letters, 3, 23 Dos Santos, 2015, Dopant species with Al–Si and N–Si bonding in the MOCVD of AlN implementing trimethylaluminum, ammonia and silane, J. Phys. D. Appl. Phys., 48, 10.1088/0022-3727/48/29/295104 Rostamoghli, 2018, Applying the B12N12 nanoparticle as the CO, CO2, H2O and NH3 sensor, Chemical Review and Letters, 1, 31 Beheshtian, 2013, DFT study on the functionalization of a BN nanotube with sulfamide, Appl. Surf. Sci., 266, 182, 10.1016/j.apsusc.2012.11.128 Ghafur Rauf, 2019, Adsorption behavior of the Al-and Ga-doped B12N12 nanocages on COn (n= 1, 2) and HnX (n= 2, 3 and X= O, N): a comparative study, Chemical Review and Letters, 2, 140 Freitas, 2013, Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations, Chem. Phys. Lett., 583, 119, 10.1016/j.cplett.2013.07.077 Babanezhad, 2018, The possibility of selective sensing of the straight-chain alcohols (including methanol to n-pentanol) using the C20 fullerene and C18NB nano cage, Chemical Review and Letters, 1, 82 Li, 2020, DFT study of the effect of platinum on the H2 gas sensing performance of ZnO nanotube: explaining the experimental observations, J. Mol. Liq., 309, 10.1016/j.molliq.2020.113139 Siadati, 2018, Switching behavior of an actuator containing germanium, silicon-decorated and normal C20 fullerene, Chemical Review and Letters, 1, 77 Gouma, 2011, A selective nanosensor device for exhaled breath analysis, Journal of Breath Research, 5, 10.1088/1752-7155/5/3/037110 Gouma, 2006, Selective nanoprobes for ‘signalling gases’, Nanotechnology, 17, S48, 10.1088/0957-4484/17/4/008 Huang, 2009, Gas sensors based on semiconducting metal oxide one-dimensional nanostructures, Sensors, 9, 9903, 10.3390/s91209903 Weber, 2008, One-dimensional nanostructures: fabrication, characterisation and applications, Int. Mater. Rev., 53, 235, 10.1179/174328008X348183 Torrens, 2014, Nanostructures cluster models in solution: Extension to C, BC2N, and BN fullerenes, tubes, and cones, 221 Tang, 1995, TiO2 anatase thin films as gas sensors, Sensors Actuators B Chem., 26, 71, 10.1016/0925-4005(94)01559-Z Venkatesan, 2010, DNA sensing using nanocrystalline surface-enhanced Al2O3 nanopore sensors, Adv. Funct. Mater., 20, 1266, 10.1002/adfm.200902128 Hsueh, 2007, Laterally grown ZnO nanowire ethanol gas sensors, Sensors Actuators B Chem., 126, 473, 10.1016/j.snb.2007.03.034 Golberg, 2007, Boron nitride nanotubes, Adv. Mater., 19, 2413, 10.1002/adma.200700179 Terrones, 2007, Pure and doped boron nitride nanotubes, Mater. Today, 10, 30, 10.1016/S1369-7021(07)70077-9 Beheshtian, 2012, Detection of phosgene by Sc-doped BN nanotubes: a DFT study, Sens. Actuators B: Chem., 846, 10.1016/j.snb.2012.05.082 Yu, 2013, Humidity sensing properties of single au-decorated boron nitride nanotubes, Electrochem. Commun., 30, 29, 10.1016/j.elecom.2013.01.026 Schmidt, 1993, J. Comp. Chem., 14, 1347, 10.1002/jcc.540141112 Yang, 2009, Assessment of the “6-31+G** + LANL2DZ” mixed basis set coupled with density functional theory methods and the effective Core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexes, J. Phys. Chem. A, 113, 9843, 10.1021/jp807643p Grimme, 2004, Accurate description of van der Waals complexes by density functional theory including empirical corrections, J. Comput. Chem., 25, 1463, 10.1002/jcc.20078 Boys, 1970, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys., 19, 553, 10.1080/00268977000101561 Peng, 1993, Combining synchronous transit and quasi-newton methods to find transition states, Israel Journal of Chemistry, 33, 449, 10.1002/ijch.199300051 Chen, 2007, Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes, Chem. Phys. Lett., 449, 149, 10.1016/j.cplett.2007.09.021 Zhang, 2007, Adsorption of molecular oxygen on the walls of pristine and carbon-doped (5, 5) boron nitride nanotubes: spin-polarized density functional study, Phys. Rev. B, 75, 10.1103/PhysRevB.75.245301 Geetha, 2010, Comparative study on gas adsorption in defected carbon and boron nitride nanotube, Curr. Nanosci., 6, 131, 10.2174/157341310790945731 Redondo, 1983, Application of transition state theory to desorption from solid surfaces: Ammonia on Ni(111), J. Chem. Phys., 79, 6410, 10.1063/1.445748 1995, J. Chem. Phys., 102, 22 2009, The Open Nanoscience Journal, 3, 34, 10.2174/1874140100903010034 Kumar, 2017, UV-activated MoS2 based fast and reversible NO2 sensor at room temperature, ACS sensors, 2, 1744, 10.1021/acssensors.7b00731 Bano, 2019, An ab initio study of sensing applications of MoB 2 monolayer: a potential gas sensor, Phys. Chem. Chem. Phys., 21, 4633, 10.1039/C8CP07038E