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Research Article

Adsorption of sulfur-containing gases on B36 nanocluster: a DFT study

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Pages 383-396 | Received 16 Jan 2021, Accepted 19 Feb 2021, Published online: 03 Mar 2021

References

  • Kondo T. Recent progress in boron nanomaterials. Sci Technol Adv Mater. 2017;18(1):780–804.
  • Li W-L, Chen X, Jian T, et al. From planar boron clusters to borophenes and metalloborophenes. Nat Rev Chem. 2017;1:0071.
  • Gonzalez Szwacki N. Boron fullerenes: A first-principles study. Nanoscale Res Lett. 2008;3:49–54.
  • Li W, Kong L, Chen C, et al. Experimental realization of honeycomb borophene. Sci Bull. 2018;63:282–286.
  • Kiraly B, Liu X, Wang L, et al. Borophene synthesis on Au(111). ACS Nano. 2019;13:3816–3822.
  • Piazza ZA, Hu H-S, Li W-L, et al. Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets. Nat Commun. 2014;5:3113.
  • Chen Q, Wei G-F, Tian W-J, et al. Quasi-planar aromatic B36 and B36− clusters: all-boron analogues of coronene. Phys Chem Chem Phys. 2014;16:18282–18287.
  • Liu L, Osorio E, Heine T. Understanding the central location of a hexagonal hole in a B36 cluster. Chem Asian J. 2016;11:3220–3224.
  • Wang Z, Li Y, Sheng-Jiang G, et al. Quasi-planar B36 boron cluster: a new potential basis for ammonia detection. J Mol Model. 2020;26:263.
  • Kootenaei A S, Ansari G. B36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis. Phys Lett A. 2016;380:2664–2668.
  • Omidvar A. Borophene: a novel boron sheet with a hexagonal vacancy offering high sensitivity for hydrogen cyanide detection. Comput Theor Chem. 2017;1115:179–184.
  • Shakerzadeh E. Quantum chemical assessment of the adsorption behavior of fluorouracil as an anticancer drug on the B36 nanosheet. J Mol Liq. 2017;240:682–693.
  • Tahmasebi E, Biglari Z, Shakerzadeh E. In silico investigation of the ozone (O3) binding behavior to the B36 bowl-shaped structure. Adsorption. 2017;23:879–886.
  • Xiao C, Ma K, Cai G, et al. Borophene as an electronic sensor for metronidazole drug: a computational study. J Mol Graphics Modell. 2020;96:107539.
  • Allal H, Belhocine Y, Rahali S, et al. Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight. J Mol Model. 2020;26:128.
  • Ye X-J, Teng Z-W, Yang X-L, et al. Na-coated hexagonal B36 as superior hydrogen storage materials. J Saudi Chem Soc. 2018;22:84–89.
  • Liu P, Liu F, Peng Y, et al. A DFT study of hydrogen adsorption on Ca decorated hexagonal B36 with van der waals corrections. Physica E. 2019;114:113576.
  • Feilberg A, Hansen MJ, Liu D, et al. Contribution of livestock H2S to total sulfur emissions in a region with intensive animal production. Nat Commun. 2017;8:1069.
  • Marriott RA, Pirzadeh P, Marrugo-Hernandez JJ, et al. Hydrogen sulfide formation in oil and gas. Can J Chem. 2016;94:406–413.
  • Jain RK, Cui ZC, Domen JK. Chapter 4 - Environmental impacts of mining. In: Jain RK, Cui ZC, Domen JK, editor. Environmental Impact of mining and mineral processing. Boston: Butterworth-Heinemann; 2016. p. 53–157.
  • O'Dwyer M, Padgett MJ, McGonigle AJS, et al. Real-time measurement of volcanic H2S and SO2 concentrations by UV spectroscopy. Geophys Res Lett. 2003;30(12):54-1–54-4.
  • Malone Rubright SL, Pearce LL, Peterson J. Environmental toxicology of hydrogen sulfide. Nitric Oxide. 2017;71:1–13.
  • Sudalma S, Purwanto P, Santoso LW. The effect of SO2 and NO2 from transportation and stationary emissions sources to SO42− and NO3− in rain water in semarang. Procedia Environ Sci. 2015;23:247–252.
  • Doujaiji B, Al-Tawfiq JA. Hydrogen sulfide exposure in an adult male. Ann Saudi Med. 2010;30:76–80.
  • Jiang J, Chan A, Ali S, et al. Hydrogen sulfide—mechanisms of toxicity and development of an antidote. Sci Rep. 2016;6:20831.
  • Clarke AG, Radojevic M. Oxidation of SO2 in rainwater and its role in acid rain chemistry. Atmos Environ (1967). 1987;21:1115–1123.
  • Wilson WE, Levy A, Wimmer DB. A study of sulfur dioxide in photochemical smog. J Air Pollut Control Assoc. 1972;22:27–32.
  • Kikuchi R. Environmental management of sulfur trioxide emission: impact of SO3 on human health. Environ Manage. 2001;27:837–844.
  • Brown TP, Rushton L, Mugglestone MA, et al. Health effects of a sulphur dioxide air pollution episode. J Public Health (Bangkok). 2003;25:369–371.
  • Schlesinger RB. 26 - Toxicology of sulfur oxides. In: Holgate ST, Samet JM, Koren HS, Maynard RL, editor. Air Pollution and health. London: Academic Press; 1999. p. 585–602.
  • Rezaei-Sameti M, Zanganeh F. A computational study of adsorption H2S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs. J Sulfur Chem. 2017;38:384–400.
  • Rezaei-Sameti M, Nourian M. Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study. J Sulfur Chem. 2021;42(1):51–66.
  • Shokuhi Rad A, Esfahanian M, Maleki S, et al. Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations. J Sulfur Chem. 2016;37:176–188.
  • Shokuhi Rad A, Ghasemi Ateni S, Tayebi H-a, et al. First-principles DFT study of SO­ and SO3 adsorption on 2PANI: a model for polyaniline response. J Sulfur Chem. 2016;37:622–631.
  • Arshadi S, Anisheh F. Theoretical study of Cr and Co- porphyrin-induced C70 fullerene: a request for a novel sensor of sulfur and nitrogen dioxide. J Sulfur Chem. 2017;38:357–371.
  • Tao J, Perdew JP, Staroverov VN, et al. Climbing the density functional ladder: nonempirical meta–generalized gradient approximation designed for molecules and solids. Phys Rev Lett. 2003;91(14):4160.
  • McLean AD, Chandler GS. Contracted Gaussian basis sets for molecular calculations. I. second row atoms, Z=11–18. J Chem Phys. 1980;72:5639–5648.
  • Frisch MJ, Pople JA, Binkley JS. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J Chem Phys. 1984;80:3265–3269.
  • Tuyet Mai DT, Van Duong L, Pham-Ho MP, et al. Electronic structure and properties of silicon-doped boron clusters BnSi with n = 15–24 and their anions. J Phys Chem C. 2020;124:6770–6783.
  • Staroverov VN, Scuseria GE, Tao J, et al. Comparative assessment of a new nonempirical density functional: molecules and hydrogen-bonded complexes. J Chem Phys. 2003;119:12129–12137.
  • Li F, Jin P, Jiang D-e, et al. B80 and B101–103 clusters: remarkable stability of the core-shell structures established by validated density functionals. J Chem Phys. 2012;136:074302.
  • Tao J, Perdew JP, Staroverov VN, et al. Climbing the density functional ladder: nonempirical meta–generalized gradient approximation designed for molecules and solids. Phys Rev Lett. 2003;91:146401.
  • Li F, Jin P, Jiang DE, et al. B 80 and B 101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionals. J Chem Phys. 2012;136(7):074302.
  • Frisch MJ. ea. Gaussian 09. 2009.
  • O'Boyle NM, Tenderholt AL, Langner KM. cclib: a library for package-independent computational chemistry algorithms. J Comput Chem. 2008;29:839–845.
  • Sabin JR, Trickey SB, Apell SP, et al. Molecular shape, capacitance, and Chemical hardness. Int J Quantum Chem. 2000;77:358–366.
  • Chattaraj PK, Cedillo A, Parr RG. Variational method for determining the Fukui function and chemical hardness of an electronic system. J Chem Phys. 1995;103:7645–7646.
  • Koopmans T. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms. Physica. 1934;1:104–113.
  • De Proft F, Liu S, Geerlings P. Calculation of the nuclear Fukui function and new relations for nuclear softness and hardness kernels. J Chem Phys. 1998;108:7549–7554.
  • Parr RG, Szentpály LV, Liu S. Electrophilicity index. J Am Chem Soc. 1999;121:1922–1924.
  • Rad AS, Shabestari SS, Mohseni S, et al. Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations. J Solid State Chem. 2016;237:204–210.
  • Qian H, Lu W, Wei X, et al. H2s and SO2 adsorption on Pt-MoS2 adsorbent for partial discharge elimination: A DFT study. Results Phys. 2019;12:107–112.
  • Valadbeigi Y, Farrokhpour H, Tabrizchi M. Adsorption of small gas molecules on B36 nanocluster. J Chem Sci. 2015;127:2029–2038.

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