External electric filed effect on the Hydrogen adsorption and storage on Palladium – functionalized C20 bowl: A computational investigation
Subject Areas : Journal of NanoanalysisS Shayanmehr 1 , Reza Ghiasi 2 , Behrooz Mirza 3 , B Mohtat 4
1 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
2 - East Tehran branch of Islamic azad university
3 - Department of Chemistry, Islamic Azad University, Karaj Branch, Alborz, Iran
4 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Keywords: C20 bowl, Hydrogen storage, Adsorption, External Electric Field (EEF).,
Abstract :
This study investigated the adsorption of hydrogen molecule on palladium-functionalized C20 bowl in the absence and presence of external electric field (EEF) along z-axis by B3LYP-D3 model. EEF effect on the stability of the different isomers of the hydrogen adsorption was investigated. In these systems, the corrected adsorption energy amounts are estimated. Alterations in the dipole moment as well as structural factors were displayed in the presence and absence of EEF. Effect of EEF strength on the electronic and structures factors were studied. Also, H-H stretching wavenumber (H-H) of the studied systems were calculated. Linear correlations between adsorption energy, relative energy, dipole moment and H-H values with EEF strength were provided. Adsorption of hydrogen molecule on palladium-functionalized C20 bowl with B3LYP-D3 model in the absence and present of EEF indicated that the I-isomer was more stable isomer compared to II-isomer. The adsorption energies exhibited that the tendency to adsorb hydrogen molecule reduced with an elevation in EEF strength along z-axis. Adsorption of hydrogen on the Pd-doped C20 bowl was stronger in I-isomer than II- isomer in absence of EEF along Z-axis. Identical was observed in the presence of EEF at 0.001-0.007 a.u. But, stronger hydrogen adsorption was occurred in II-isomer than I- isomer in the presence of EEF at 0.009-0.011 a.u. Largest wavenumber was belonged to H-H stretching (H-H).
[1] Kannah RY, Kavitha S, Karthikeyan OP, Kumar G, Dai-Viet NV, Banu JR, Techno-economic assessment of various hydrogen production methods-A review. Bioresource Technology, 2020; 124175.
[2] Hosseini SE, Wahid MA, Hydrogen from solar energy, a clean energy carrier from a sustainable source of energy. International Journal of Energy Research, 2020; 44: 4110-4131.
[3] Barthelemy H, Weber M, Barbier F, Hydrogen storage: Recent improvements and industrial perspectives. International Journal of Hydrogen Energy, 2017; 42: 7254-7262.
[4] Lototskyy M, Tolj I, Klochko Y, Davids MW, Swanepoel D, Linkov V, Metal hydride hydrogen storage tank for fuel cell utility vehicles. International Journal of Hydrogen Energy, 2020; 45: 7958-7967.
[5] Shusheng X, Qiujie S, Baosheng G, Encong Z, Zhankuan W, Research and development of on-board hydrogen-producing fuel cell vehicles. International Journal of Hydrogen Energy, 2020; 45: 17844-17857.
[6] Afzal M, Sharma P, Design and computational analysis of a metal hydride hydrogen storage system with hexagonal honeycomb based heat transfer enhancements-part A. International Journal of Hydrogen Energy, 2021; 46: 13116-13130.
[7] Chen IN, Wu S-Y, Chen H-T, Hydrogen storage in N- and B-doped graphene decorated by small platinum clusters: A computational study. Applied Surface Science, 2018; 441: 607-612.
[8] Deniz CU, Computational screening of zeolite templated carbons for hydrogen storage. Computational Materials Science, 2022; 202: 110950.
[9] Guo C, Wang C, Remarkable hydrogen storage on Sc2B42+ cluster: A computational study. Vacuum, 2018; 149: 134-139.
[10] Papadimitriou NI, Tsimpanogiannis IN, Stubos AK, Computational approach to study hydrogen storage in clathrate hydrates. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2010; 357: 67-73.
[11] Yang J, Grzech A, Mulder FM, Dingemans TJ, The hydrogen storage capacity of mono-substituted MOF-5 derivatives: An experimental and computational approach. Microporous and Mesoporous Materials, 2013; 171: 65-71.
[12] Salehabadi A, Sarrami F, Salavati-Niasari M, Gholami T, Spagnoli D, Karton A, Dy3Al2(AlO4)3 ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen storage performances. Journal of Alloys and Compounds, 2018; 744: 574-582.
[13] Reisi-Vanani A, Shamsali F, Influence of nitrogen doping in sumanene framework toward hydrogen storage: A computational study. Journal of Molecular Graphics and Modelling, 2017; 76: 475-487.
[14] Pichierri F, Binding of molecular hydrogen to halide anions: A computational exploration of eco-friendly materials for hydrogen storage. Chemical Physics Letters, 2012; 519-520: 83-88.
[15] Ghiasi R, Valizadeh A, Hydrogen adsorption and storage on Palladium – functionalized graphyne and its boron nitride analogue Journal of Structural Chemistry, 2021; 62: 835-844.
[16] Li X-H, Ju X-H, Density functional theory study on (Mg(BH4))n (n=1–4) clusters as a material for hydrogen storage. Computational and Theoretical Chemistry, 2013; 1025: 46-51.
[17] Chan B, Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C60. The Journal of Physical Chemistry A, 2020; 124: 6688-6698.
[18] Fulcheri L, Schwob Y, Fabry F, Flamant G, Chibante L, Laplaze D, Fullerene production in a 3-phase AC plasma process. Carbon, 2000; 38: 797-803.
[19] Lamb LD, Huffman DR, Fullerene production. Journal of Physics and Chemistry of Solids, 1993; 54: 1635-1643.
[20] Takehara H, Fujiwara M, Arikawa M, Diener MD, Alford JM, Experimental study of industrial scale fullerene production by combustion synthesis. Carbon, 2005; 43: 311-319.
[21] Crowley C, Taylor R, Kroto HW, Walton DR, Cheng P-C, Scott LT, Pyrolytic production of fullerenes. Synthetic metals, 1996; 77: 17-22.
[22] Dubrovsky R, Bezmelnitsyn V, Eletskii A, Plasma fullerene production from powdered carbon black. Carbon, 2004; 42: 1063-1066.
[23] Montellano A, Da Ros T, Bianco A, Prato M, Fullerene C 60 as a multifunctional system for drug and gene delivery. Nanoscale, 2011; 3: 4035-4041.
[24] Shayanmehr S, Ghiasi R, Mirza B, Mohtat B, Hydrogen Adsorption and Storage on Palladium-Functionalized C20 Bowl and C20H10 Bowl Molecule Including Hydrogen Saturation. Journal of Structural Chemistry, 2022; 63: 1399-1408.
[25] Zahedi E, Mozaffari M, Karimi F-S, Nouri A, Density functional theory study of electric field effects on the isomerization of a photochromic molecular switch based on 1,2-dithienylethene. Can. J. Chem. , 2014; 92: 317–323
[26] Shaik S, Mandal D, Ramanan R, Oriented electric fields as future smart reagents in chemistry. Nature Chemistry, 2016; 8: 1091-1098.
[27] Shamami MK, R.Ghiasi, The analysis of OsºC bond and electric field influence on the properties in the Osmium Carbyne Complex, OsCl3(ºCCH2CMe3)(PH3)2: A theoretical insight. J. Chinese. Chem. Soc., 2017; 64: 651–657.
[28] Ghobadi H, Ghiasi R, Jamehbozorgi S, The influence of external electric field on the electronic structure and aromaticity of Iridabenzene: a DFT study. Journal of Structural Chemistry, 2019; 60: 547-555.
[29] Zandiyeh Z, Ghiasi R, A Theoretical approach towards identification of external electric field effect on (h5-C5H5)Me2Ta(h2-C6H4). Russian Journal of Physical Chemistry A, 2019; 93: 482–487.
[30] Ghiasi R, Sadeghi N, Effect of external electric field on the electronic structure and aromaticity of Cr(CO)3(h6-C6H6) complex Russian Journal of Inorganic Chemistry 2019; 64: 1035–1040.
[31] Kazemi Z, Ghiasi R, Jamehbozorgi S, The interaction of 5-fluorouracil with graphene in presence of external electric field: A theoretical investigation. Adsorption, 2020; 26: 905–911
[32] Liang Y, Wang F, Sun Q, Zhai Y, Molecular structural and electrical properties of trans-1,3,3,3-tetrafluoropropene and 2,3,3,3-tetrafluoropropene under external electric fields. Computational and Theoretical Chemistry, 2017; 1120: 79-83.
[33] Penfold TJ, Pápai M, Møller KB, Worth GA, Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method. Computational and Theoretical Chemistry, 2019; 1160: 24-30.
[34] Ghiasi R, Sofiyani MV, Emami R, Computational investigation of interaction of titanocene dichloride anti-cancer drug with carbon nanotube in presence of external electric field. Biointerface Research in Applied Chemistry, 2021; 11: 12454 - 12461.
[35] Norouzi P, Ghiasi R, Theoretical understanding the effects of external electric field on the hydrolysis of anticancer drug titanocene dichloride. Molecular Physics, 2020; 118: e1781272.
[36] Wu S, Lu L, Li L, Shi B, Tang T, Zhao X, Wei X, Tang Y, Molecular structure and excitation characteristics of DHR under different external electric fields. Computational and Theoretical Chemistry, 2022; 1215: 113810.
[37] Xia W, Zhang R, Xu X, Ma P, Ma C, Spectroscopic features and electronic properties on tetrazole-based energetic cocrystals under external electric field. Computational and Theoretical Chemistry, 2022; 1214: 113802.
[38] Xu X, Zhang R, Xia W, Ma P, Ma C, Pan Y, Jiang J, Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field. Computational and Theoretical Chemistry, 2022; 1209: 113607.
[39] Zhou Z, Zhang X, Liu Y, Abulimiti B, Study on physical properties of ethylbenzene under external electric field. Computational and Theoretical Chemistry, 2022; 1207: 113533.
[40] Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, J. A. Montgomery J, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford CT, 2013.
[41] Rappoport D, Furche F, Property-optimized Gaussian basis sets for molecular response calculations. The Journal of Chemical Physics, 2010; 133: 134105.
[42] Pritchard BP, Altarawy D, Didier B, Gibsom TD, Windus TL, A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community. J. Chem. Inf. Model., 2019; 59: 4814-4820.
[43] Feller D, The role of databases in support of computational chemistry calculations. J. Comput. Chem., 1996; 17: 1571-1586.
[44] Schuchardt KL, Karen L, Didier BT, Elsethagen T, Sun L, V. Gurumoorthi, Chase J, Li J, Windus TL, Basis Set Exchange: A Community Database for Computational Sciences. J. Chem. Inf. Model., 2007; 47: 1045-1052.
[45] Andrae D, Häußermann U, Dolg M, Stoll H, Preuß H, Energy-adjustedab initio pseudopotentials for the second and third row transition elements. Theor. Chim. Acta, 1990; 77: 123-141.
[46] Weigend F, Ahlrichs R, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys. Chem. Chem. Phys., 2005; 7: 3297.
[47] Hay PJ, Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms. The Journal of Chemical Physics, 1977; 66: 4377-4384.
[48] Krishnan R, Binkley JS, Seeger R, Pople JA, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions. The Journal of Chemical Physics, 1980; 72: 650-654.
[49] McLean AD, Chandler GS, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. The Journal of Chemical Physics, 1980; 72: 5639-5648.
[50] Wachters AJH, Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms. The Journal of Chemical Physics, 1970; 52: 1033-1036.
[51] Krishnan R, Binkley JS, Seeger R, Pople JA, Self-consistent molecular orbital methods. XX. A basis
