Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

The Theoretical Investigation of B12As12, Al12As12, And Ga12As12 Nano-Cages and the Effect of Encapsulation of Alkali Metal Atoms Li and Na on Their Electronic Structure and Photocatalytic Properties

Document Type : Research Article

Authors
1 Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
2 Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, Rafsanjan I.R. IRAN
Abstract
This study investigates the theoretical structure, electronic properties, and photocatalytic properties of X12As12 nano-cages (X=B, Al, Ga) and shows how their chemical and physical properties change due to the encapsulation of alkali metal atoms. Theoretical methods such as density functional theory (DFT), natural bond orbital (NBO) analysis, and time-dependent density functional theory (TD-DFT) were used in this study. The M062X hybrid functional was used to study the geometric structure, while the PBE0 hybrid functional was used to study the electronic structure and UV-visible spectra. This study showed that Al12As12 nano-cages have higher reactivity than polar compounds due to electrostatic interactions. Additionally, Ga12As12 nano-cages have higher conductivity due to a smaller band gap and act as a photocatalyst by absorbing a wider range of sunlight, which increases the efficiency of photocatalytic reactions. The results of this study showed that the encapsulation of Li and Na inside the nano-cages changes the electrostatic potential map, molecular orbitals, and energy levels, leading to changes in chemical and physical properties, including conductivity and photocatalytic properties of the nano-cages.
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[2] Wudl F., Fullerene materials, J. Mater. Chem., 12(7): 1959-1963 (2002).
[3] Avent A., Benito A., Birkett P., Darwish A., Hitchcock P., Kroto H., LockeI., Meidine M., O'Donovan B., Prassides K., The structure of fullerene compounds, J. Mol. Struct., 436: 1-9 (1997).
[4] Bürgi H.B., Blanc E., Schwarzenbach D., Liu S., Lu Y.j., Kappes M.M., Ibers J.A., The structure of C60: orientational disorder in the low‐temperature modification of C60, Angew. Chem., Int. Ed. Engl., 31(5): 640-643 (1992).
[5] Oku T., Nishiwaki A., Narita I., Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation, Sci. Technol. Adv. Mater., 5(5-6): 635-638 (2004).
[6] Baei M.T., Hashemian S., Yourdkhani S., Silicon-doping makes the B12N12 insulator to an n or p-semiconductor, Superlattices Microstruct., 60: 437-442 (2013).
[7] Beheshtian J., Bagheri Z., KamfirooziM., Ahmadi A., A comparative study on the B 12 N 12, Al 12 N 12, B 12 P 12 and Al 12 P 12 fullerene-like cages, J. Mol. Model., 18: 2653-2658 (2012).
[8] Louis H., Isang B.B., Unimuke T.O., Gber T.E., Amodu I.O., Ikeuba A.I., Adeyinka A.S., Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery, J. Solid State Electrochem., 27(1): 47-59 (2023).
[9] Karimi M., Asefnejad A., Aflaki D., Surendar A., Baharifar H., Saber-Samandari S., KhandanA., Khan A., Toghraie D., Fabrication of shapeless scaffolds reinforced with baghdadite-magnetite nanoparticles using a 3D printer and freeze-drying technique, J. Mater. Res. Technol., 14: 3070-3079 (2021).
[10] Liang H., Mirinejad M.S., Asefnejad A., Baharifar H., Li X., Saber-Samandari S., Toghraie D., Khandan A., Fabrication of tragacanthin gum-carboxymethyl chitosan bio-nanocomposite wound dressing with silver-titanium nanoparticles using freeze-drying method, Mater. Chem. Phys., 279: 125770 (2022)
[11] Raisi A., Asefnejad A., Shahali M., Doozandeh Z., Kamyab Moghadas B., Saber-Samandari S., Khandan A., A soft tissue fabricated using a freeze-drying technique with carboxymethyl chitosan and nanoparticles for promoting effects on wound healing, J. nanoanalysis, 7(4):262-274 (2020).
[12] Jamnezhad S., Asefnejad A., Motififard M., Yazdekhasti H., Kolooshani A., Saber-SamandariS., Khandan A., Development and investigation of novel alginate-hyaluronic acid bone fillers using freeze drying technique for orthopedic field, Nanomed. Res. J., 5(4): 306-315 (2020).
[13] Foroutan S., Hashemian M., Khosravi M., Nejad M.G., Asefnejad A., Saber-Samandari S., Khandan A., A Porous Sodium Alginate-CaSiO3 Polymer Reinforced with Graphene Nanosheet: Fabrication and Optimality Analysis, Fibers Polym., 22(2): 540-549 (2021).
[14] Iranmanesh P., Ehsani A., Khademi A., Asefnejad A., Shahriari S., Soleimani M., Ghadiri Nejad M., Saber-Samandari S., Khandan A., Application of 3D Bioprinters for Dental Pulp Regeneration and Tissue Engineering (Porous architecture), Transp. Porous Media, 142(1): 265-293 (2022).
[15] Skrabalak S.E., Chen J., Sun Y., Lu X., Au L., Cobley C.M., Xia Y., Gold nanocages: synthesis, properties, and applications, Acc. Chem. Res., 41(12): 1587-1595 (2008).
[16] Li G., Yu H., Xu L., Ma Q., Chen C., Hao Q., Qian Y., General synthesis of carbon nanocages and their adsorption of toxic compounds from cigarette smoke, Nanoscale, 3(8): 3251-3257 (2011).
[17] Matsui K., Segawa Y., Namikawa T., Kamada K., Itami K., Synthesis and properties of all-benzene carbon nanocages: a junction unit of branched carbon nanotubes, Chem. Sci., 4(1): 84-88 (2013).
[18] Saira F., Yaqub A., Razzaq H., Sohail M.G., Saleemi S., Mumtaz M., Rafiq M.A., Qaisar S., Hollow nanocages for electrochemical glucose sensing: A comprehensive review, J. Mol. Struct., 1268: 133646 (2022).
[19] Li Z., Jiao X., Li C., Chen D., Synthesis and application of nanocages in supercapacitors, Chem. Eng. J., 351: 135-156 (2018).
[20] Yang Q., Recent Progress in the Synthesis of Iii-V Group Nanocrystals Through Solution Routes, in: New Topics in Nanotechnology Research, 161 (2007).
[21] Zeng J., Zhang Q., Chen J., Xia Y., A comparison study of the catalytic properties of Au-based nanocages, nanoboxes, and nanoparticles, Nano Lett., 10(1): 30-35 (2010).
[22] Wang X.X., Tan Z.H., Zeng M., Wang J.N., Carbon nanocages: A new support material for Pt catalyst with remarkably high durability, Sci. Rep., 4(1): 4437 (2014).
[23] Gao F., Zhao G.-L., Yang S., Spivey J.J., Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells, J. Am. Chem. Soc., 135(9): 3315-3318 (2013).
[24] Goldshleger N.F., Fullerenes and fullerene-based materials in catalysis, Fullerene sci. technol., 9(3): 255-280 (2001).
[25] Agwamba E.C., Louis H., Isang B.B., Ogunwale G.J., Ikenyirimba O.J., Adeyinka A.S., Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density functional theory (DFT) study, Mater. Chem. Phys., 297: 127374 (2023).
[26] Xiao P., Buijnsters J.G., Zhao Y., Yu H., Xu X., Zhu Y., Tang D., Zhu J., Zhao Z., Fullerene-like WS2 supported Pd catalyst for hydrogen evolution reaction, J. Catal., 380: 215-223 (2019).
[27] Yousefi M., Rad M.S., Shakibazadeh R., Ghodrati L., Kachoie M.A., Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil, Mol. Simul., 48(14): 1284-1292 (2022).
[29] Kian M., Tazikeh-Lemeski E., B12Y12 (Y: N, P) fullerene-like cages for exemestane-delivery; molecular modeling investigation, J. Mol. Struct., 1217: 128455 (2020).
[30] Zoua V.d.P., TamafoFouegue A.D., Mama D.B., Ghogomu J.N., Abdoul Ntieche R., Ability of B12N12 fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation, Int. J. Quantum Chem., 122(4): e26843 (2022).
[32] Kroto H.W., Heath J.R., O’Brien S.C., Curl R.F., Smalley R.E., C60: Buckminsterfullerene, nature, 318(6042): 162-163 (1985).
[33] Arbogast J.W., Darmanyan A.P., Foote C.S., DiederichF., Whetten R., Rubin Y., Alvarez M.M., Anz S.J., Photophysical properties of sixty atom carbon molecule (C60), J. Phys. Chem., 95(1): 11-12 (1991).
[34] Tozzini V., Buda F., Fasolino A., Fullerene-like III− V clusters: A density functional theoryprediction, J. Phys. Chem. B, 105(50): 12477-12480 (2001).
[35] Zhao J., Ma L., Tian D., Xie R., Fullerene-like cage clusters from non-carbon elements, J. Comput. Theor. Nanosci., 5(1): 7-22 (2008).
[36] Chuwkwu U.G., Louis H., Edet H.O., Unimuke T.O., Olagoke P.O., Adeyinka A.S., Toward site-specific interactions of n H2 (n= 1–4) with Ga12As12 nanostructured for hydrogen storage applications, Energy & Fuels, 37(2): 1353-1369 (2023).
[37] Mohammadi M.D., Abbas F., Louis H., Amodu I.O., Halides(Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance, J. Phys. Chem. Solids, 174: 111174 (2023).
[38] Nwobodo I.C., Louis H., Unimuke T.O., Ikenyirimba O.J., Iloanya A.C., Mathias G.E., Osabor V.N., Ahuekwe E.F., Adeyinka A.S., Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga12As12 Nanoclusters, ACS omega,8(20): 17538-17551  (2023).
[39] Rodríguez-Jiménez J.A., Aguilera-Granja F., Robles J., Vega A., On the doping of the Ga12As12 cluster with groups p and d atomic impurities, Theor. Chem. Acc., 140(12): 160 (2021).
[40] Duraisamy P.D., Paul S.P.M., Gopalan P., Paranthaman S., Angamuthu A., A DFT Study of Halogen (F−, Cl−, and Br−) Encapsulated Ga12X12(X= N, P, and As) Nanocages for Sodium-Ion Batteries, J. Inorg. Organomet. Polym., 32(11): 4173-4185 (2022).
[41] Wang J., Ma L., Zhao J., Wang G., Chen X., Bruce King R., Electronic and magnetic properties of manganese and iron-doped GanAsn nanocages (n= 7–12), J. Chem. Phys., 129(4): 0044908 (2008).
[45] Ammar H., Eid K.M., Badran H., Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations, Mater. Today Commun., 25: 101408 (2020).
[46] Schlegel H.B., Optimization of equilibrium geometries and transition structures, J. Comput. Chem., 3(2): 214-218 (1982).
[48] Weigend F., Accurate Coulomb-fitting basis sets for H to Rn, Phys. Chem. Chem. Phys., 8(9): 1057-1065 (2006).
[49] Lu T., Chen F., Multiwfn: a multifunctional wavefunction analyzer, J. Comput.Chem., 33(5): 580-592 (2012).
[50] Humphrey W., Dalke A., Schulten K., VMD: visual molecular dynamics, J. Mol. Graph., 14(1): 33-38 (1996).
[51] Zhang J., Lu T., Efficient evaluation of electrostatic potential with computerized optimized code, Phys. Chem. Chem. Phys., 23(36): 20323-20328 (2021).
[53]O'boyle N.M., Tenderholt A.L., Langner K.M., Cclib: a library for package‐independent computational chemistry algorithms, J. Comput. Chem., 29(5): 839-845 (2008).
[54] Chemcraft - graphical software for visualization of quantum chemistry computations. https://www.chemcraftprog.com, https://www.chemcraftprog.com
[55] Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Jr., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., KudinK.N., Staroverov V.N., Keith T., Kobayashi R., J. Normand Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas O., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian 09, Revision D.01, in, Gaussian, Inc., Wallingford CT, 2013.
[57] Reed A.E., Weinhold F., Natural localized molecular orbitals, J. Chem. Phys., 83(4):1736-1740 (1985).
[58] Glendening E., Badenhoop J., Reed A., Carpenter J., Bohmann J., Morales C., Weinhold F., NBO 5.0, in, Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, (2001), (2004).
[59] Parr R.G., Szentpály L.v., Liu S., Electrophilicity Index, J. Am. Chem. Soc., 121(9): 1922-1924 (1999).
[60] Solimannejad M., Jouypazadeh H., Kamalinahad S., Noormohammadbeigi M., Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study, Phys. Chem. Res., 4(4): 591-605 (2016).
[61] Ranjan P., Chakraborty T.,Theoretical Analysis of Au-Pd Nanoalloy Clusters: A DFT Study, in:  Journal of Physics: Conference Series, IOP Publishing, 012008 (2020).
[62] Samanta B., Morales-García Á., Illas F., Goga N., Anta J.A., Calero S., Bieberle-Hütter A., Libisch F., Muñoz-García A.B., Pavone M., Caspary Toroker M., Challenges of modeling nanostructured materials for photocatalytic water splitting, Chem. Soc. Rev., 51(9): 3794-3818 (2022).
[63] Li Y., Li Y.-L., Sa B., Ahuja R., Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective, Catal. Sci. Technol., 7(3): 545-559 (2017).
[64]Nosaka Y., 1.17 - Solar Cells and Photocatalysts, in: Andrews, D.L., Scholes G.D., Wiederrecht G.P. (Eds.) Comprehensive Nanoscience and Technology, Academic Press, Amsterdam, 1: 571-605 (2011).
[65] Low J., Yu J., Jaroniec M., Wageh S., Al-Ghamdi A.A., Heterojunction Photocatalysts,Adv. Mater., 29(20): 1601694 (2017).