Tetrahydrofuran and 2-methyltetrahydrofuran adsorption studies on violet phosphorene nanosheets based on first-principles studies

Journal of Molecular Liquids - Tập 358 - Trang 119062 - 2022
M.S. Jyothi1, V. Nagarajan2, R. Chandiramouli2
1Department of Chemistry, AMC Engineering College, Bannerghatta Main Rd, Bengaluru, Karnataka 560083, India
2School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India

Tài liệu tham khảo

Figoli, 2014, Towards non-toxic solvents for membrane preparation: a review, Green Chem., 16, 4034, 10.1039/C4GC00613E Sabitha, 2012, Synthesis of the C45–C53 tetrahydropyran domain of norhalichondrins and the C14–C22 tetrahydrofuran domain of the halichondrin family, RSC Adv., 2, 10157, 10.1039/c2ra21346j Jacobs, 1976, Clinical experience with theophylline, JAMA, 235, 1983, 10.1001/jama.1976.03260440035019 Bai, 2017, Concentration-induced discoloration properties of poly(alkoxynaphthalene)s synthesized by solid-state oxidative coupling polymerization, Eur. Polym. J., 95, 105, 10.1016/j.eurpolymj.2017.08.016 Zheng, 2018, Lanthanide hybrids of covalently-coordination cooperative post-functionalized metal–organic frameworks for luminescence tuning and highly-selectively sensing of tetrahydrofuran, Dalton Trans., 47, 6210, 10.1039/C8DT00551F Fraser, 1983, Ortho lithiation of monosubstituted benzenes: a quantitative determination of pKa values in tetrahydrofuran, J. Am. Chem. Soc., 105, 7790, 10.1021/ja00364a078 Pei, 2019, Many-body complexes in 2D semiconductors, Adv. Mater., 31, 1706945, 10.1002/adma.201706945 Qiu, 2017, Current progress in black phosphorus materials and their applications in electrochemical energy storage, Nanoscale, 9, 13384, 10.1039/C7NR03318D Wu, 2019, 2D tellurium based high-performance all-optical nonlinear photonic devices, Adv. Funct. Mater., 29, 1806346, 10.1002/adfm.201806346 Guo, 2019, 2D layered materials: synthesis, nonlinear optical properties, and device applications, Laser Photonics Rev., 13, 1800327, 10.1002/lpor.201800327 Huang, 2020, Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering, Nano Today, 35, 100906, 10.1016/j.nantod.2020.100906 Guo, 2019, 2D V-V binary materials: status and challenges, Adv. Mater., 31, 1902352, 10.1002/adma.201902352 Li, 2020, 2D material chemistry: graphdiyne-based biochemical sensing, Chem. Res. Chin. Univ., 36, 622, 10.1007/s40242-020-0181-4 Xiong, 2020, Research progress on the preparations, characterizations and applications of large scale 2D transition metal dichalcogenides films, FlatChem, 21, 100161, 10.1016/j.flatc.2020.100161 Xing, 2019, Two-dimensional pnictogens, their chemistry and applications, FlatChem, 13, 8, 10.1016/j.flatc.2018.12.002 Bhuvaneswari, 2022, Recent advances in arsenene nanostructures towards prediction, properties, synthesis and applications, Surf. Interfaces, 28, 101610, 10.1016/j.surfin.2021.101610 Guo, 2015, From black phosphorus to phosphorene: basic solvent exfoliation, evolution of Raman scattering, and applications to ultrafast photonics, Adv. Funct. Mater., 25, 6996, 10.1002/adfm.201502902 A. Castellanos-Gomez, L. Vicarelli, E. Prada, J.O. Island, K.L. Narasimha-Acharya, S.I. Blanter, D.J. Groenendijk, M. Buscema, G.A. Steele, J.V. Alvarez, H.W. Zandbergen, J.J. Palacios, H.S.J. van der Zant, Isolation and characterization of few-layer black phosphorus, 2D Mater. 1 (2014) 025001, doi: 10.1088/2053-1583/1/2/025001. Tatullo, 2019, Phosphorene is the new graphene in biomedical applications, Materials, 12, 2301, 10.3390/ma12142301 Donarelli, 2018, 2D materials for gas sensing applications: a review on graphene oxide, MoS2, WS2 and phosphorene, Sensors, 18, 3638, 10.3390/s18113638 Kaur, 2017, van der Waals heterostructures based on allotropes of phosphorene and MoSe2, Phys. Chem. Chem. Phys., 19, 22023, 10.1039/C7CP03960C Zhang, 2017, Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study, Sci. Rep., 7 Bhuvaneswari, 2021, Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – first-principles investigation, Chem. Phys. Lett., 785, 139149, 10.1016/j.cplett.2021.139149 Bhuvaneswari, 2022, DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes, Phys. B, 626, 413545, 10.1016/j.physb.2021.413545 Nagarajan, 2021, Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: a first-principles insight, Comput. Theor. Chem., 1203, 113347, 10.1016/j.comptc.2021.113347 Jyothi, 2021, Adsorption behaviour of sulfisoxazole molecules on tricycle arsenene nanoribbon - a first-principles study, J. Mol. Liq., 343, 117635, 10.1016/j.molliq.2021.117635 Nagarajan, 2022, Sorption studies and removal of chlortetracycline and oxytetracycline using theta phosphorene nanoribbon – a DFT outlook, J. Mol. Liq., 346, 117070, 10.1016/j.molliq.2021.117070 Zhang, 2020, Structure and properties of violet phosphorus and its phosphorene exfoliation, Angew. Chem., 132, 1090, 10.1002/ange.201912761 Lu, 2018, Hittorf’s violet phosphorene as a promising candidate for optoelectronic and photocatalytic applications: first-principles characterization, Phys. Chem. Chem. Phys., 20, 11967, 10.1039/C8CP01364K Tsai, 2015, Plasma-assisted synthesis of high-mobility atomically layered violet phosphorus, ACS Appl. Mater. Interfaces, 7, 13723, 10.1021/acsami.5b03803 Jamieson, 1963, Crystal structures adopted by black phosphorus at high pressures, Science, 139, 1291, 10.1126/science.139.3561.1291 Bhuvaneswari, 2019, Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets – a first-principles perception, Comput. Theor. Chem., 1165, 112563, 10.1016/j.comptc.2019.112563 Smidstrup, 2020, QuantumATK: an integrated platform of electronic and atomic-scale modelling tools, J. Phys.: Condens. Matter., 32, 015901 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 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, 154104, 10.1063/1.3382344 Saravanan, 2021, Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – a first-principles insight, J. Mol. Graph. Model., 107, 107971, 10.1016/j.jmgm.2021.107971 Princy Maria, 2021, First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules, Comput. Theor. Chem., 1201, 113256, 10.1016/j.comptc.2021.113256 Sun, 2021, Ultrahigh carrier mobility in the two-dimensional semiconductors B8Si4, B8Ge4, and B8Sn4, Chem. Mater., 33, 6475, 10.1021/acs.chemmater.1c01824 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 Nagarajan, 2021, Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation, J. Mol. Graph. Model., 109, 108034, 10.1016/j.jmgm.2021.108034 Tang, 2016, First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms, RSC Adv., 6, 95846, 10.1039/C6RA18179A Ospina, 2018, 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. Express, 7, 015042, 10.1088/2053-1591/ab66a6 Jadoon, 2021, Adsorption mechanism of p- aminophenol over silver-graphene composite: a first principles study, J. Mol. Liq., 341, 117415, 10.1016/j.molliq.2021.117415 Nagarajan, 2021, Interaction studies of liver cancer biomarkers on black phosphorene sheets – a DFT outlook, FlatChem., 30, 100293, 10.1016/j.flatc.2021.100293 Khan, 2020, High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, J. Mol. Graph. Model., 100, 107658, 10.1016/j.jmgm.2020.107658 Sajid, 2019, Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine), Comput. Theor. Chem., 1163, 112509, 10.1016/j.comptc.2019.112509 Nagarajan, 2020, Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook, Struct Chem., 31, 1851, 10.1007/s11224-020-01541-9 Saravanan, 2021, Blue phosphorene nanoribbon for detection of chloroform vapours – a first-principles study, J. Environ. Anal. Chem., 101, 1697, 10.1080/03067319.2019.1686492 Jyothi, 2020, Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – a first–principles insight, Chem. Phys., 538, 110896, 10.1016/j.chemphys.2020.110896 Demingos, 2020, Prediction of ϕ-P and σ-P: two new strain-interconvertible phosphorene allotropes, J. Phys. Chem. C., 124, 21207, 10.1021/acs.jpcc.0c07179 Rad, 2015, First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations, Appl. Surf. Sci., 357, 1217, 10.1016/j.apsusc.2015.09.168 Nagarajan, 2021, Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – a DFT insight, Comput. Theor. Chem., 1205, 113426, 10.1016/j.comptc.2021.113426 Shokuhi Rad, 2016, Study on the electronic structure of Al12N12 and Al12P12 fullerene-like nano-clusters upon adsorption of CH3F and CH3Cl, Mol. Phys., 114, 3143, 10.1080/00268976.2016.1220646 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, 107986, 10.1016/j.jmgm.2021.107986 Sun, 2015, First-principles study of the alkali earth metal atoms adsorption on graphene, Appl. Surf. Sci., 356, 668, 10.1016/j.apsusc.2015.08.102 Zhou, 2020, The influence of dopants on a W-phase antimonene: theoretical investigations, RSC Adv., 10, 6973, 10.1039/C9RA10772J Khan, 2020, Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses, J. Mol. Liq., 316, 113860, 10.1016/j.molliq.2020.113860 Siddique, 2022, Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Comput. Theor. Chem., 1209, 113606, 10.1016/j.comptc.2022.113606 Sajid, 2021, Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome, Surf. Interfaces, 27, 101587, 10.1016/j.surfin.2021.101587 Asif, 2022, Nano-porous C4N as a toxic pesticide’s scavenger: a quantum chemical approach, J. Mol. Graph. Model., 111, 108078, 10.1016/j.jmgm.2021.108078 Asif, 2022, A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake, J. Phys. Chem. Solids, 160, 110345, 10.1016/j.jpcs.2021.110345 Yar, 2020, Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents, J. Mol. Liq., 311, 113357, 10.1016/j.molliq.2020.113357 Sajid, 2019, A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (nCTs), New J. Chem., 43, 14120, 10.1039/C9NJ01894H Hussain, 2019, Enhancement in hydrogen storage capacities of light metal functionalized Boron-Graphdiyne nanosheets, Carbon, 147, 199, 10.1016/j.carbon.2019.02.085 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 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 Wang, 2019, First-principles calculations of aluminium nitride monolayer with chemical functionalization, Appl. Surf. Sci., 481, 1549, 10.1016/j.apsusc.2019.02.015 Samadizadeh, 2015, Sensing behavior of BN nanosheet toward nitrous oxide: a DFT study, Chin. Chem. Lett., 26, 1042, 10.1016/j.cclet.2015.05.048 Nagarajan, 2022, ϕ-Phosphorene sheets as adsorbing medium for dichloromethane and tetrachloroethylene molecules – a DFT outlook, Mol. Phys., 120, 10.1080/00268976.2021.1986163 Rastegar, 2013, NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies, Appl. Surf. Sci., 274, 217, 10.1016/j.apsusc.2013.03.019 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 Nagarajan, 2021, Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation, Mol. Phys., 119, 10.1080/00268976.2021.1966535 Yoosefian, 2018, A high efficient nanostructured filter based on functionalized carbon nanotube to reduce the tobacco-specific nitrosamines, NNK, Appl. Surf. Sci., 434, 134, 10.1016/j.apsusc.2017.10.166