[1] D. Vallero, in
Fundamentals of Air Pollution (Fifth Edition), ed. D. Vallero, Academic Press, Boston, 2014, p. 1,
https://doi.org/10.1016/B978-0-12-401733-7.02001-6.
[2] L. Wilde, M. Polcik, J. Haase, B. Brena, D. Cocco, G. Comelli, G. Paolucci, Adsorption and temperature-dependent decomposition of SO2 on Ni(110): an XPS and XAFS study, Surf. Sci., 405 (1998), 215-227,
https://doi.org/10.1016/S0039-6028(98)00050-8.
[3] G.J. Jackson, D.P. Woodruff, A.S.Y. Chan, R.G. Jones, B.C.C. Cowie, The local structure of SO2 and SO3 on Ni(111), Surf. Sci., 577 (2005), 31-41,
https://doi.org/10.1016/j.susc.2004.12.023.
[4] A.R. Alemozafar, R.J. Madix, Reaction of sulfur dioxide with Ni(100) and Ni(100)-p(2×2)-O, Surf. Sci., 592 (2005), 141-149,
https://doi.org/10.1016/j.susc.2005.07.003.
[5] A.R. Alemozafar, X.-C. Guo, R.J. Madix, Topographic nano-restructuring: sulfur dioxide adsorption on Cu(110), Surf. Sci., 524 (2003), L84-L88,
https://doi.org/10.1016/S0039-6028(02)02539-6.
[6] G.J. Jackson, S.M. Driver, D.P. Woodruff, N. Abrams, R.G. Jones, M.T. Butterfield, M.D. Crapper, B.C.C. Cowie, V. Formoso, A structural study of the interaction of SO2 with Cu(111), Surf. Sci., 459 (2000), 231-244,
https://doi.org/10.1016/S0039-6028(00)00497-0.
[7] C.M. Pradier, P. Dubot, Adsorption and Reactivity of Sulfur Dioxide on Cu(110). Influence of Oxidation and Hydroxylation of the Surface, J. Phys. Chem. B, 102 (1998), 5135-5144,
https://doi.org/10.1021/jp981000c.
[8] T. Nakahashi, H. Hamamatsu, S. Terada, M. Sakano, F. Matsui, T. Yokoyama, Y. Kitajima, T. Ohta, Adsorption and surface reaction of SO2 on Cu (100) studied by S K-edge XAFS and STM, Le Journal de Physique IV, 7 (1997), C2-679-C672-681,
https://doi.org/10.1051/jp4:1997203.
[9] T. Jirsak, J.A. Rodriguez, J. Hrbek, Chemistry of SO
2 on Mo(110), MoO
2/Mo(110) and Cs/Mo(110) surfaces: effects of O and Cs on the formation of SO
3 and SO
4 species, Surf. Sci., 426 (1999), 319-335,
https://doi.org/10.1016/S0039-6028(99)00287-3.
[10] T. Jirsak, J.A. Rodriguez, S. Chaturvedi, J. Hrbek, Chemistry of SO2 on Ru(001): formation of SO3 and SO4, Surf. Sci., 418 (1998), 8-21,
https://doi.org/10.1016/S0039-6028(98)00652-9.
[11] M. Polčik, L. Wilde, J. Haase, B. Brena, G. Comelli, G. Paolucci, High-resolution XPS and NEXAFS study of SO2 adsorption on Pt(111): two surface SO2 species, Surf. Sci., 381 (1997), L568-L572,
https://doi.org/10.1016/S0039-6028(97)00060-5.
[12] M.L. Burke, R.J. Madix, SO2 structure and reactivity on clean and sulfur modified Pd(100), Surf. Sci., 194 (1988), 223-244,
https://doi.org/10.1016/0039-6028(94)91257-2.
[13] R. Kumar, Study of conduction mechanism in swift heavy ion irradiated reduced graphene oxide samples and its applications towards low level detection of SO2 at room temperature, Diamond Relat. Mater., 144 (2024), 111057,
https://doi.org/10.1016/j.diamond.2024.111057.
[14] A. Shokuhi Rad, D. Zareyee, Adsorption properties of SO2 and O3 molecules on Pt-decorated graphene: A theoretical study, Vacuum, 130 (2016), 113-118,
https://doi.org/10.1016/j.vacuum.2016.05.009.
[15] Q. Luo, S. Yin, X. Sun, Y. Tang, Z. Feng, X. Dai, Density functional theory study on the adsorption properties of SO2 gas on graphene, N, Ti, and N–Ti doped graphene, Micro and Nanostructures, 171 (2022), 207401,
https://doi.org/10.1016/j.micrna.2022.207401.
[16] X. Yan, T. Shen, X. Liu, C. Liu, A. Gong, Transition metal (Co, Ti) decorated graphene monolayer and their adsorption properties towards SO2: First-principle calculation, Solid State Commun., 369 (2023), 115196,
https://doi.org/10.1016/j.ssc.2023.115196.
[17] H. Louis, K. Chukwuemeka, E.C. Agwamba, H.Y. Abdullah, A.M.S. Pembere, Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping, J. Mol. Graphics Modell., 124 (2023), 108551,
https://doi.org/10.1016/j.jmgm.2023.108551.
[18] X. Zhang, M. Hou, W. Cen, W. Jiao, A DFT study of H2S, H2O, SO2 and CH4 Adsorption Behavior on Graphene Surface Decorated with Alkaline Earth Metals, Surf. Sci., 726 (2022), 122178,
https://doi.org/10.1016/j.susc.2022.122178.
[19] P. Xu, Y. Gui, X. Chen, A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene, Diamond Relat. Mater., 126 (2022), 109103,
https://doi.org/10.1016/j.diamond.2022.109103.
[20. E. Salih, A.I. Ayesh, Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation, Mater. Chem. Phys., 267 (2021), 124695,
https://doi.org/10.1016/j.matchemphys.2021.124695.
[21] R.F. de Menezes, F. Pirani, C. Coletti, L.G.M. de Macedo, R. Gargano, Functionalized graphene-based Quantum Dots: Promising adsorbents for CO, NO2, SO2, and NH3 Pollutant Gases, Materials Today Communications, 31 (2022), 103426,
https://doi.org/10.1016/j.mtcomm.2022.103426.
[22] Z. Zhang, B. Liang, Y. Chi, Y. Jiang, J. Song, Y. Guo, Adsorption mechanism of SO2 on vacancy-defected graphene and Ti doped graphene: A DFT study, Superlattices Microstruct., 159 (2021), 107036,
https://doi.org/10.1016/j.spmi.2021.107036.
[23] E. Salih, A.I. Ayesh, CO, CO2, and SO2 detection based on functionalized graphene nanoribbons: First principles study, Physica E: Low-dimensional Systems and Nanostructures, 123 (2020), 114220,
https://doi.org/10.1016/j.physe.2020.114220.
[24] X. Gao, Q. Zhou, J. Wang, L. Xu, W. Zeng, Adsorption of SO2 molecule on Ni-doped and Pd-doped graphene based on first-principle study, Appl. Surf. Sci., 517 (2020), 146180,
https://doi.org/10.1016/j.apsusc.2020.146180.
[25] D. Cortés-Arriagada, N. Villegas-Escobar, D.E. Ortega, Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments, Appl. Surf. Sci., 427 (2018), 227-236,
https://doi.org/10.1016/j.apsusc.2017.08.216.
[26] D. Bijani, R. Ghiasi, S. Baniyaghoob, DFT investigation of stability, electronic and optical properties of coordination of C20 corannulene to Fe(CO)4, Inorg. Chem. Commun., 153 (2023), 110793,
https://doi.org/10.1016/j.inoche.2023.110793.
[27] S. Shayanmehr, R. Ghiasi, B. Mirza, B. Mohtat, HYDROGEN ADSORPTION AND STORAGE ON PALLADIUM-FUNCTIONALIZED C20 BOWL AND C20H10 BOWL MOLECULE INCLUDING HYDROGEN SATURATION, J. Struct. Chem., 63 (2022), 1399-1408, 10.1134/S0022476622090037.
[28] A. Hedieh, R. Ghiasi, M. Yousefi, S. Baniyaghoob, Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation, Russian Journal of Inorganic Chemistry, 68 (2023), 1065-1076, 10.1134/S0036023623600338.
[29] A. Amiri, R. Ghiasi, K. Zare, R. Fazaeli, Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation, Russian Journal of Physical Chemistry A, 95 (2021), S323-S330, 10.1134/S0036024421150036.
[30] E. Vessally, M. Hosseinali, M.R. Poor Heravi, B. Mohammadi, DFT study of the adsorption of simple organic sulfur gases on g-C3N4; periodic and non-periodic approaches, Journal of Sulfur Chemistry1-18, 10.1080/17415993.2023.2209687.
[31] F. Behmagham, E. Vessally, B. Massoumi, A. Hosseinian, L. Edjlali, A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets, Superlattices Microstruct., 100 (2016), 350-357,
https://doi.org/10.1016/j.spmi.2016.09.040.
[32] S. Kamalinahad, E. Vessally, Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study, Journal of Sulfur Chemistry, 45 (2024), 24-41,
https://doi.org/10.1080/17415993.2023.2272008.
[33] E. Vessally, M.R. Ilghami, M. Abbasian, Investigation the Capability of Doped Graphene Nanostructure in Magnesium and Barium Batteries with Quantum Calculations, Chemical Research and Technology, 1 (2024), 10.2234/chemrestec.2024.436837.1007.
[34] R. Behjatmanesh-Ardakani, T.T. Magkoev, SO2 adsorption and its direct proportional dissociation on the Cu(100), Cu(110), and Cu(111) surfaces: a periodic DFT study, Chemical Review and Letters (2024), 10.22034/crl.2024.467740.1380.
[35] R. Behjatmanesh-Ardakani, Theoretical Insights into Band Gap Tuning Through Cu Doping and Ga Vacancy in GaSe Monolayer: A First-Principles Perspective, J. Electron. Mater., 53 (2024), 2398-2409, 10.1007/s11664-024-10977-2.
[36] S. Majedi, H.G. Rauf, M. Boustanbakhsh, DFT study on sensing possibility of the pristine and Al- and Ga-embeded B12N12 nanostructures toward hydrazine and hydrogen peroxide and their analogues, Chemical Review and Letters, 2 (2019), 176-186, 10.22034/crl.2020.216625.1032.
[37] A.A. Al-Sattar Dawood, A.H. Abdul Hussein, K.R. Al-Shami, B. Azizi, R. Thabit, H. M. H, R.O. kareem, Electronic and Magnetic Structure of Monolayer MnAs (111): A case study by DFT, Chemical Review and Letters, 7 (2024), 373-379, 10.22034/crl.2024.448436.1312.
[38] F. Alimohammadi, G. Rezanejade Bardajee, A. Monfared, The sensing behavior of MgO nanotube to thiopropamine drug via DFT investigation, Chemical Review and Letters, 7 (2024), 513-521, 10.22034/crl.2024.457011.1335.
[39] B. Hammer, L.B. Hansen, J.K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys. Rev. B, 59 (1999), 7413-7421,
https://doi.org/10.1103/PhysRevB.59.7413.
[40] Z.-Y. Qiu, J.-S. Dang, Mechanistic studies on defective hBN-supported metal-nonmetal synergistic catalysis for urea electrosynthesis, Appl. Surf. Sci., 679 (2025), 161230,
https://doi.org/10.1016/j.apsusc.2024.161230.
[41] R. Behjatmanesh-Ardakani, A. Heydari, Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations, J. Mol. Model., 26 (2020), 164, 10.1007/s00894-020-04387-4.
[42] R. Behjatmanesh-Ardakani, E.M. Bahalkeh, V. Moeini, A mechanistic periodic DFT study of CH, CO, and OH dissociations in methanol: M-doped carbon nanotubes (M=Pt, B, Al, N, P) versus Pt(100), Pt(110) and Pt(111) surfaces, Mol. Catal., 512 (2021), 111781,
https://doi.org/10.1016/j.mcat.2021.111781.
[43] R. Behjatmanesh-Ardakani, Periodic hybrid-DFT study on the N-doped TiO
2 (001) nanotubes as solar water splitting catalysts: A comparison with the rutile and anatase bulk phases, Int. J. Hydrogen Energ., 48 (2023), 35584-35598,
https://doi.org/10.1016/j.ijhydene.2023.05.352.
[44] R. Behjatmanesh-Ardakani, A. Moradzadeh, Dual surface doping of Co+N in the anatase TiO2(100) for water splitting process, Chemical Review and Letters, 7 (2024), 17-19, 10.22034/crl.2024.435210.1278.
[45] B. Delley, Hardness conserving semilocal pseudopotentials, Phys. Rev. B, 66 (2002), 155125,
https://doi.org/10.1103/PhysRevB.66.155125.
[46] B. Delley, An all‐electron numerical method for solving the local density functional for polyatomic molecules, J. Chem. Phys., 92 (1990), 508-517,
https://doi.org/10.1063/1.458452.
[47] B. Delley, From molecules to solids with the DMol
3 approach, J. Chem. Phys., 113 (2000), 7756-7764,
https://doi.org/10.1063/1.1316015.
[48] R. Jiang, W. Guo, M. Li, H. Zhu, J. Li, L. Zhao, D. Fu, H. Shan, Density Functional Study of the Reaction of SO2 on Ir(111), J. Phys. Chem. C, 113 (2009), 18223-18232,
https://doi.org/10.1021/jp9054999.
[49] P.A. Redhead, Thermal desorption of gases, Vacuum, 12 (1962), 203-211,
https://doi.org/10.1016/0042-207X(62)90978-8.
