Adsorption studies of SF6 and decomposed constituents on 4–8 arsenene nanotubes – A first-principles study

Zaporotskova, 2016, Carbon nanotubes: Sensor properties. A review, Mod. Electron. Mater., 2, 95, 10.1016/j.moem.2017.02.002 Zhang, 2015, Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities, Angew. Chem. Int. Ed., 55, 1666, 10.1002/anie.201507568 Xing, 2019, Two – dimensional pnictogens, their chemistry and applications, FlatChem, 13, 8, 10.1016/j.flatc.2018.12.002 Lei, 2022, Application and removal mechanism of ZnO/bentonite desulfurizer in the dry desulfurization, Appl. Phys. A, 128, 10.1007/s00339-021-05221-1 Lei, 2022, Study on dry desulfurization performance of MnOx hydrothermally loaded halloysite desulfurizer, Environ. Technol. Innov., 26, 10.1016/j.eti.2022.102308 Wang, 2021, High-k erbium oxide film prepared by sol-gel method for low-voltage thin-film transistor, Nanotechnology, 32 Tang, 2020, Competitive-Type Pressure-Dependent Immunosensor for Highly Sensitive Detection of Diacetoxyscirpenol in Wheat via Monoclonal Antibody, Anal. Chem., 92, 3563, 10.1021/acs.analchem.9b03933 Xu, 2021, Quantum chemical study on the adsorption of megazol drug on the pristine BC3 nanosheet, Supramol Chem, 33, 63, 10.1080/10610278.2021.1938049 Sheng, 2022, Flexible electrospun iron compounds/carbon fibers: Phase transformation and electrochemical properties, Electrochim. Acta, 407, 10.1016/j.electacta.2022.139892 Zhang, 2021, Metal–organic frameworks (MOFs) based chemosensors/biosensors for analysis of food contaminants, Trends Food Sci. Technol., 118, 569, 10.1016/j.tifs.2021.10.024 Zhang, 2022, Mo6+–P5+ co-doped Li2ZnTi3O8 anode for Li-storage in a wide temperature range and applications in LiNi0.5Mn1.5O4/Li2ZnTi3O8 full cells, Inorg. Chem. Front., 9, 35, 10.1039/D1QI01077H Dhanabalan, 2017, Emerging Trends in Phosphorene Fabrication towards Next Generation Devices, Adv. Sci., 4, 1600305, 10.1002/advs.201600305 Zhu, 2021, From phosphorus to phosphorene: Applications in disease theranostics, Coord. Chem. Rev., 446, 10.1016/j.ccr.2021.214110 Ren, 2019, Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations, Phys. Lett. A, 383, 1487, 10.1016/j.physleta.2019.01.060 Ren, 2019, A van der Waals Heterostructure Based on Graphene-like Gallium Nitride and Boron Selenide: A High-Efficiency Photocatalyst for Water Splitting, ACS Omega, 4, 21689, 10.1021/acsomega.9b02143 Wang, 2021, Switching Behavior of a Heterostructure Based on Periodically Doped Graphene Nanoribbon, Phys. Rev. Appl., 16, 10.1103/PhysRevApplied.16.024030 Wang, 2020, Strain effect on circularly polarized electroluminescence in transition metal dichalcogenides, Phys. Rev. Res., 2, 10.1103/PhysRevResearch.2.033340 Luo, 2021, A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene, Sci. Rep., 11, 10.1038/s41598-021-98261-9 Ren, 2021, Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption, Phys. Chem. Chem. Phys., 23, 24915, 10.1039/D1CP03838A Palummo, 2021, Strong out-of-plane excitons in 2D hybrid halide double perovskites, Appl. Phys. Lett., 119, 10.1063/5.0059441 Cui, 2021, Tuning the electronic properties of MoSi2N4 by molecular doping: A first principles investigation, Physica E, 134, 10.1016/j.physe.2021.114873 Kamal, 2015, Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems, Phys. Rev. B., 91, 10.1103/PhysRevB.91.085423 Bhuvaneswari, 2022, Recent advances in arsenene nanostructures towards prediction, properties, synthesis and applications, Surf. Interfaces, 28 Ao, 2017, Tunable electronic and magnetic properties of arsenene nanoribbons, RSC Adv., 7, 51935, 10.1039/C7RA05137A Xie, 2017, Van der Waals bilayer antimonene: A promising thermophotovoltaic cell material with 31% energy conversion efficiency, Nano Energy, 38, 561, 10.1016/j.nanoen.2017.06.034 Pumera, 2017, 2D Monoelemental Arsenene, Antimonene, and Bismuthene: Beyond Black Phosphorus, Adv. Mater., 29, 1605299, 10.1002/adma.201605299 Zhang, 2018, First-principle study of seven allotropes of arsenene and antimonene: thermodynamic, electronic and optical properties, Phys. Chem. Chem. Phys., 20, 30257, 10.1039/C8CP05373A Jamdagni, 2018, Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility, Phys. Chem. Chem. Phys., 20, 29939, 10.1039/C8CP06162A Cao, 2015, Electronic properties of monolayer and bilayer arsenene under in-plain biaxial strains, Superlattices Microstruct., 86, 501, 10.1016/j.spmi.2015.08.006 Kecik, 2016, Stability of single-layer and multilayer arsenene and their mechanical and electronic properties, Phys. Rev. B., 94 Wang, 2021, Sc doped arsenene as adsorbent for the detection and removal of SF6 decomposition gases: A DFT study, Appl. Surf. Sci., 552, 10.1016/j.apsusc.2021.149449 Barnett, 2010, SF6 gas monitoring and leakage detection in gas insulated switchgear Cui, 2020, Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study, Appl. Surf. Sci., 512, 10.1016/j.apsusc.2020.145759 Cui, 2019, Pt & Pd decorated CNT as a workable media for SOF2 sensing: A DFT study, Appl. Surf. Sci., 471, 335, 10.1016/j.apsusc.2018.12.016 Dong, 2017, A first principle simulation of competitive adsorption of SF6 decomposition components on nitrogen-doped anatase TiO2 (101) surface, Appl. Surf. Sci., 422, 331, 10.1016/j.apsusc.2017.06.039 Cui, 2019, Ru-InN Monolayer as a Gas Scavenger to Guard the Operation Status of SF6 Insulation Devices: A First-Principles Theory, IEEE Sensors J., 19, 5249, 10.1109/JSEN.2019.2899966 Zhang, 2021, Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices, Mol. Phys. Cui, 2018, Adsorption mechanism of SF6 decomposed species on pyridine-like PtN3 embedded CNT: A DFT study, Appl. Surf. Sci., 447, 594, 10.1016/j.apsusc.2018.03.232 Smidstrup, 2019, QuantumATK: an integrated platform of electronic and atomic-scale modelling tools, J. Phys.: Condens. Matter., 32 Perdew, 1996, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Perdew, 1996, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B., 54, 16533, 10.1103/PhysRevB.54.16533 Bhuvaneswari, 2022, DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes, Phys. B Condensed Matter., 626, 10.1016/j.physb.2021.413545 Jyothi, 2022, Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study, Comput. Theor. Chem., 1208, 10.1016/j.comptc.2021.113548 Grimme, 2010, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys., 132, 10.1063/1.3382344 Guan, 2014, Tiling Phosphorene, ACS Nano, 8, 12763, 10.1021/nn5059248 Bhuvaneswari, 2021, Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – First-principles investigation, Chem. Phys. Lett., 785, 10.1016/j.cplett.2021.139149 Tang, 2016, First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms, RSC Adv., 6, 95846, 10.1039/C6RA18179A Jyothi, 2021, Adsorption behaviour of sulfisoxazole molecules on tricycle arsenene nanoribbon - a first-principles study, J. Mol. Liq., 343, 10.1016/j.molliq.2021.117635 Ospina, 2017, Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption, J. Mater. Sci., 53, 5103, 10.1007/s10853-017-1910-z Vergara, 2020, Effects of single vacancy on electronic properties of blue-phosphorene nanotubes, Mater. Res. Exp., 7 Sun, 2021, Structure Prototype Outperforming MXenes in Stability and Performance in Metal-Ion Batteries: A High Throughput Study, Adv. Energy Mater., 11, 2003633, 10.1002/aenm.202003633 Sun, 2021, Ultrahigh Carrier Mobility in the Two-Dimensional Semiconductors B8Si4, B8Ge4, and B8Sn4, Chem. Mater., 33, 6475, 10.1021/acs.chemmater.1c01824 Nagarajan, 2021, Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation, J. Mol. Graph. Model., 109, 10.1016/j.jmgm.2021.108034 Cui, 2021, Noncovalently functionalization of Janus MoSSe monolayer with organic molecules, Physica E, 127, 10.1016/j.physe.2020.114503 Khan, 2020, High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, J. Mol. Graph. Model., 100, 10.1016/j.jmgm.2020.107658 Rad, 2016, Detailed surface study of adsorbed nickel on Al12N12 nano-cage, Thin Solid Films, 612, 179, 10.1016/j.tsf.2016.05.055 Jyothi, 2021, Interaction studies of dichlobenil and isoproturon on square-octagon phosphorene nanotube based on DFT frame work, Chem. Phys. Lett., 778, 10.1016/j.cplett.2021.138773 Asif, 2021, Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Comput. Theor. Chem., 1204, 10.1016/j.comptc.2021.113394 Escobar, 2019, Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study, J. Mol. Graph. Model., 86, 27, 10.1016/j.jmgm.2018.10.003 Parsa, 2021, Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study, J. Mol. Graph. Model., 108, 10.1016/j.jmgm.2021.107986 Nagarajan, 2021, Interaction of propionate and ethylamine on kagome phosphorene nanoribbons – A DFT study, Chem. Phys., 549, 10.1016/j.chemphys.2021.111276 Anota, 2018, Adsorption and possible dissociation of glucose by the [BN fullerene-B6]− magnetic nanocomposite. In silico studies, Appl. Nanosci., 8, 455, 10.1007/s13204-018-0664-5 J. Princy Maria, V. Nagarajan, R. Chandiramouli, First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules, Comput. Theor. Chem. 1201 (2021) 113256. 10.1016/j.comptc.2021.113256. M. Ghadiri, M. Ghambarian, M. Ghashghaee, Detection of CNX cyanogen halides (X = F, Cl) on metal-free defective phosphorene sensor: periodic DFT calculations, Mol. Phys. 119 (2020) e1819577. 10.1080/00268976.2020.1819577. Soltani, 2013, H2O2 adsorption on the BN and SiC nanotubes: A DFT study, Physica E, 48, 176, 10.1016/j.physe.2013.01.007 Princy Maria, 2021, Kagome phosphorene molecular device for sensing chloropicrin and phosgene – A first-principles study, Chem. Phys. Lett., 771, 10.1016/j.cplett.2021.138472 Beheshtian, 2012, Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes, Struct Chem., 24, 1331, 10.1007/s11224-012-0172-2 Bhuvaneswari, 2021, Molecular interaction of oxytetracycline and sulfapyridine on blue phosphorene nanotubes: A first-principles insight, Phys. Lett. A, 394, 10.1016/j.physleta.2021.127198 Li, 2019, Effect of Stone-Wales defects and transition-metal dopants on arsenene: a DFT study, RSC Adv., 9, 19048, 10.1039/C9RA03721G Nagarajan, 2021, ϕ-Phosphorene sheets as adsorbing medium for dichloromethane and tetrachloroethylene molecules – a DFT outlook, Mol. Phys. Li, 2020, Two-dimensional porous transition metal organic framework materials with strongly anchoring ability as lithium-sulfur cathode, Energy Storage Mater., 25, 866, 10.1016/j.ensm.2019.09.003 Zhang, 2021, g-C6N6 monolayer: A highly sensitive molecule sensor for biomarker volatiles of liver cirrhosis, Appl. Surf. Sci., 566, 10.1016/j.apsusc.2021.150716 Ma, 2016, The adsorption of CO and NO on the MoS2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study, Appl. Surf. Sci., 383, 98, 10.1016/j.apsusc.2016.04.171 Ma, 2016, Formaldehyde molecule adsorption on the doped monolayer MoS2: A first-principles study, Appl. Surf. Sci., 371, 180, 10.1016/j.apsusc.2016.02.230 Nagarajan, 2020, Dimethyl and ethyl methyl ether adsorption studies on β-antimonene nanosheets – a first-principles study, Mol Simul, 46, 1354, 10.1080/08927022.2020.1822527 Etminan, 2016, Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor, J. Mol. Liq., 214, 313, 10.1016/j.molliq.2015.12.009