ORIGINAL_ARTICLE
Optimization of the preparation procedure of Ni/Al2O3 catalyst for steam reforming of n-butane
Performance of Ni/Al2O3 catalysts (10 wt.% Ni) in steam reforming of n-butane was investigated in terms of n-butane conversion, selectivity to hydrogen and hydrogen yield. The process was carried out in a fixed-bed tubular reactor at 650 °C and atmospheric pressure. The volumetric flow rates of n-butane and steam were 0.1 mL/min and 0.6 mL/min, respectively. The catalysts were prepared by precipitation-sedimentation method at different precipitation, drying and calcination temperatures as well as precursor types. Synthesized catalysts were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and BET analyses. It was found that Ni- Nitrate as the precursor was more favorable than the other. Mathematical predictive formulas were generated for responses by Design Expert software. Also, the optimum condition of the catalyst preparation was obtained by using the response surface methodology (RSM). Ultimately, it was concluded that the overall optimum condition were: Tprecipitation= 30°C, Tdrying= 115°C, Tcalcination= 700°C .
https://hfe.irost.ir/article_220_efbdc4810de99cd05681be3cd4636751.pdf
2015-08-01
139
149
10.22104/ijhfc.2015.220
Ni/Al2O3
n-butane
Optimization
Steam reforming
Nano-sized catalyst
Davood
Saydi
davood.saydi@gmail.com
1
Faculty of Chemistry and Chemical Engineering, Malek Ashtar University of Technology, Lavizan, P.O. Box 15875-1774, Tehran, Iran
AUTHOR
Mahmoud
Ziarati
maziarati@yahoo.com
2
malek ashtar university
LEAD_AUTHOR
Nahid
Khandan
nahid.khandan@gmail.com
3
Department of Chemical Technologies, Iranian Research Organization for Science & Technology (IROST), P.O. Box 3353111, Tehran, Iran
AUTHOR
AmirAli
Zaherian
zaherian@gmail.com
4
Department of Chemical and Petroleum Engineering, Sharif University of Technology, Azadi Ave., P.O. Box 11365-9465, Tehran, Iran
AUTHOR
(1) Ayabe S, Omoto H, Utaka T, Sasaki K, Kikuchi R, Teraoka Y, Eguchi K. Catalytic autothermal reforming of methane and propane over supported metal catalysts. Applied Catalysis A: General, 2003, 241: 261-269.
1
(2) Li J, Wang H. Study on CO2 reforming of methane to syngas over Al2O3–ZrO2 supported Ni catalysts prepared via a direct sol–gel process. Chemical Eng. Science, 2004, 59: 4861-4867.
2
(3) Ruiz J, Passos F, Bueno J, Souza-Aguiar E, Mattos L, Noronha F. Syngas production by autothermal reforming of methane on supported platinum catalysts. Applied Catalysis A: General, 2008, 334: 259-267.
3
(4) Yoshida K, Begum N, Ito S, Tomishige K. Oxidative steam reforming of methane over Ni/α-Al2O3 modified with trace noble metals. Applied Catalysis A: General, 2009, 358: 186-192.
4
(5) Al–Fatish A, Fakeeha A.H, Soliman M.A, Siddiqui H, Abasaeed A.E. Coke formation during CO2 reforming of CH4 over alumina-supported nickel catalysts. Applied Catalysis A: General, 2009, 364: 150-155.
5
(6) Rostrup-Nielsen B.M. Catalytic Steam Reforming. Catalysis Science and Technology. Springer-Verlag, Berlin, 1984, pp. 1-13.
6
(7) Rostrup-Nielsen R.N.JR. Activity of nickel catalysts for steam reforming of hydrocarbons. Journal of Catalysis, 1973, 31: 173-199.
7
(8) Lisboa J, Santos D, Passos F, Noronha F. Influence of the addition of promoters to steam reforming catalysts. Catalysis Today, 2005, 101: 15-21.
8
(9) Laosiripojana N, Charojrochkul S, Assabumrungrat S. Steam reforming of LPG over Ni and Rh supported on Gd-CeO2 and Al2O3: Effect of support and feed composition. Fuel, 2011, 90: 136-141.
9
(10) Wang W, Ran R, Su C, Shao Z, Jung D.W, Seo S, Lee S.M. Effect of nickel content and preparation method on the performance of Ni-Al2O3 towards the applications in solid oxide fuel cells. International journal of hydrogen energy, 2011, 36: 10958-10967.
10
(11) Li B, Watanabe R, Maruyama K, Kunimori K, Tomishige K. Thermographical observation of catalyst bed temperature in steam reforming of methane over Ni supported on α-alumina granules: Effect of Ni precursors. Catalysis Today, 2005, 104: 7-14.
11
(12) Ahmet D, L.T, Avci K. Hydrogen production by steam reforming of n-Butane over supported Ni and Pt-Ni catalysts. Applied Catalysis, 2004, 258: 235-240.
12
(13) Jung Y.S, Yoon W.L, Lee T.W, Rhee Y.W, Seo Y.S. A highly active Ni-Al2O3 catalyst prepared by homogeneous precipitation using urea for internal reforming in a molten carbonate fuel cell (MCFC): Effect of the synthesis temperature. International Journal of Hydrogen Energy, 2010, 35: 11237-11244.
13
(14) Montgomery D.C. Design and Analysis of Experiments, 5th edition, Wiley: New York, 2011, pp. 427-510-.
14
(15) Zaherian A, Kazemeini M, Aghaziarati M, Alamolhoda S. Synthesis of highly porous nanocrystalline alumina as a robust catalyst for dehydration of methanol to dimethyl ether. Journal of Porous Materials, 2013, 20: 151-157.
15
(16) Wetwatana U, Kim-Lohsoontorn P, Assabumrungrat S, Laosiripojana N. Catalytic Steam and Auto-thermal Reforming of Used Lubricating Oil (ULO) over Rh- and Ni-Based Catalysts. Industrial & Engineering Chemistry Research, 2010, 49(21): 10981-10985.
16
(17) Dokmaingam P, Palikanon T, Laosiripojana N. Effects of H2S, CO2, and O2 on Catalytic Methane Steam Reforming over Ni/CeO2 and Ni/Al2O3 Catalysts. KMUTT Research & Development Journal, 2007, 30(1): 35-47.
17
(18) Chen Y, Cui P, Xiong G, Xu H. Novel nickel-based catalyst for low temperature hydrogen production from methane steam reforming in membrane reformer. Asia-Pacific Journal of Chemical Engineering, 2010, 5: 93-100.
18
(19) Selim M.M, El-Maksoud I.H.A. Spectroscopic and catalytic characterization of Ni nano-size catalyst for edible oil hydrogenation. Microporous and Mesoporous Materials, 2005, 85: 273-278.
19
ORIGINAL_ARTICLE
Preparation of Pd composite membrane via organic-inorganic activation method in electroless plating technique
A palladium composite membrane was prepared via electroless plating technique using organic-inorganic method during activation process. The ceramic support surface was modified by two TiO2-boehmite and one γ-alumina layers to avoid Pd penetration in support pores. Thin and defect-free Pd composite membrane was obtained by creating a relative smoothness on the ceramic support and using Pd nanoparticles in the activated layer. The resulting membrane showed an infinite selectivity for H2/Ar with H2 flux in the range of 0.005-0.035 mol/m2s depending on operating conditions. The hydrogen flux was linearly proportional to the pressure difference across the membrane at different temperatures and then the pressure exponent n was very close to 1. According to linear relationship of Arrhenius plot, the activation energy Ea of Pd membrane was calculated to be 22.54 kJ/mol. H2 permeance kept over 0.023 mol/m2s and the separation factor of H2/Ar over infinite at 773 K for 240 h, confirming high potential of the prepared membrane in H2 purification at high temperatures.
https://hfe.irost.ir/article_195_128edc4f025f974ecc7a14dc03fca577.pdf
2015-12-22
151
158
10.22104/ijhfc.2015.195
Pd nanoparticles, Intermediate layer
Relative smoothness
Pd membrane
Hydrogen purification
Sona
Jamshidi
s_jamshidi@sut.ac.ir
1
Nanostructure Material Research Center (NMRC), Sahand University of Technology, P.O. Box 51335-1996, Sahand New Town, Tabriz, Iran
AUTHOR
Zahra
Kouzegar
z.kouzegar@gmail.com
2
Nanostructure Material Research Center (NMRC), Sahand University of Technology, P.O. Box 51335-1996, Sahand New Town, Tabriz, Iran
AUTHOR
Ali Akbar
Babaluo
a.babaluo@sut.ac.ir
3
Nanostructure Materials Research Center (NMRC)
LEAD_AUTHOR
Mohmmad
Haghigi
m.haghighi@yahoo.com
4
Reactor and Catalysis Research Center (RCRC), Sahand University of Technology, P.O. Box 51335-1996, Sahand New Town, Tabriz, Iran
AUTHOR
[1] Lin YS, “Microporous and dense inorganic membranes: current status and prospective”, Sep. Purif. Technol., 2001, 25: 39.
1
[2] Paglieri SN and Way JD, “Innovations in palladium membrane research”, Sep. Purif. Methods, 2002, 31: 1.
2
[3] Tong JH and Matsumura Y, “Thin Pd membrane prepared on macroporous stainless steel tube filter by an in-situ multi-dimensional plating mechanism”, Chem. Commun., 2004, 21: 2460.
3
[4] Yuna S and Ted Oyama S, “Correlations in palladium membranes for hydrogen separation: A review”, J. Membr. Sci. 2011, 375: 28.
4
[5] Souleimanova RS, Mukasyan AS and Varma A, “Effects of osmosis on microstructure of Pd-composite membranes synthesized by electroless plating technique”, J. Membr. Sci., 2000, 166: 249.
5
[6] Keuler JN. and Lorenzen L, “Developing a heating procedure to optimize hydrogen permeance through Pd–Ag membranes of thickness less 2.2 μm”, J. Membr. Sci., 2002, 195: 203.
6
[7] Tong JH., Su LL., K. Haraya K., Suda H., “Thin and defect-free Pd-based composite membrane without any interlayer and substrate penetration by a combined organic and inorganic process”, Chem. Commun., 2006, 10: 1142.
7
[8] Fernandez E, Sanchez-Garcíaa, J.A, Melendez J, Spallinab V , Annaland M.S, Galluccib F, Tanaka D.P, “Development of highly permeable ultra-thin Pd-based supported membranes”, Chem. Eng. J., 2015, in press.
8
[9] Li AW., Liang WQ., Hughes R., “Characterization and permeation of palladium/stainless steel composite membranes”, J. Membr. Sci., 1998, 149:259.
9
[10] Su C., Jin T., Kuraoka K., Matsumura Y. and Yazawa T., “Thin palladium film supported on SiO2-modified porous stainless steel for a high-hydrogen-flux membrane”, Ind. Eng. Chem. Res. 2005, 44: 3503.
10
[11] Zhang X., Xiong G., Yang W., “A modified electroless plating technique for thin dense palladium composite membranes with enhanced stability”, J. Membr. Sci., 2008, 314: 226.
11
[12] Yu GuoY, JinaY, Wua H, Zhoua Y, Chena Q, Zhang X, Lic X, “Preparation of palladium membrane on Pd/silicalite-1 zeolite particles modified macroporous alumina substrate for hydrogen separation”, Int. J. Hydrogen Energy, 2014, 39: 21044.
12
[13] Jayaraman V., Lin YS., Pakala M., Lin RY., “Fabrication of ultrathin metallic membranes on ceramic supports by sputter deposition”, J. Membr. Sci., 1995, 99: 89.
13
[14] Kusakabe K., Yokoyama S., Morooka S., Hayashi J., Nagata H., “Development of supported thin palladium membrane and application to enhancement of propane aromatization on Ga-silicate catalyst”, Chem. Eng. Sci., 1996, 51: 3027.
14
[15] Nam S., Lee S., Lee K., “Preparation of a palladium alloy composite membrane supported in a porous stainless steel by vacuum electro deposition”, J. Membr. Sci., 1999; 153: 163.
15
[16] Tong J., Su L., Haraya K., Suda H., “Thin Pd membrane on α-Al2O3 hollow fiber substrate without any interlayer by electroless plating combined with embedding Pd catalyst in polymer template”, J. Membr. Sci. 2008, 310: 93.
16
[17] Klette H., Bredesen R., “Sputtering of very thin palladium-alloy hydrogen separation membranes”, Membr. Technol. 2005; 5: 7.
17
[18] Li X, Anwu Li A, Lim C.J, Graceb J.R, “Hydrogen permeation through Pd-based composite membranes: Effects of porous substrate, diffusion barrier and sweep gas” J. Membr. Sci, 2016, 499: 143.
18
[19] Babaluo AA, Kokabi M, Manteghian M, Sarraf-Mamoory R, “A modified model for alumina membranes formed by gel-casting followed by dip-coating”. J. Eur. Ceram. Soc. 2004, 24: 3779.
19
[20] Bayati B, Bayat Y, Charchi N, Ejtemaei M, Babaluo AA, Haghighi M, Drioli E , “Preparation of crack-free nanocomposite ceramic membrane intermediate layers on α-alumina tubular supports”, Sep. Sci. Technol. 2013, 48: 1930.
20
[21] Jabbari A, Ghasemzadeh K, Khajavi P, Assa F, Abdi MA, Babaluo AA, Basile A, “Surface modification of α-alumina support in synthesis of silica membrane for hydrogen purification”, Int. J. Hydrogen Energy 2014; 39: 18585.
21
[22] Ahmadian Namini P, Babaluo AA, Bayati B, “Palladium nanoparticles synthesis using polymeric matrix: poly (ethylene glycol) molecular weight and palladium concentration effects”, IJNN. 2007, 3: 37.
22
ORIGINAL_ARTICLE
Modeling and Optimization of non - isothermal two- phase flow in the cathode gas diffusion layer of PEM fuel cell
In this paper, a non-isothermal two-phase flow in the cathode gas diffusion layer (GDL) of PEM fuel cell is modeled. The governing equations including energy, mass and momentum conservation equations are solved by numerical methods. Also, the optimal values of the effective parameters such as the electrodes porosity, gas diffusion layer (GDL) thickness and inlet relative humidity are calculated using the optimization algorithms. Optimization is done by considering the fuel cell voltage as the objective function. The results show that by increasing the relative humidity of the air, the rate of evaporation in cathode GDL and temperature distribution across the fuel cell decreases. Among the different methods of optimization, the best method for two phase flow is Simulated Annealing algorithm. Optimum porosity of the electrodes, GDL thickness and relative humidity are obtained 0.44, 0.24 mm and 99%, respectively. The fuel cell power density at optimum condition increased 6% compared to the base condition.
https://hfe.irost.ir/article_218_3e8a42d11cf8db9c9eabdd0acb6ba9ff.pdf
2015-08-01
159
168
10.22104/ijhfc.2015.218
PEM fuel cell
two-phase flow
Optimization
Non isothermal
Saturation
Hassan
Hassanzadeh
h.hassanzadeh@birjand.ac.ir
1
Birjand University faculty member
LEAD_AUTHOR
Seyed Hadi
Golkar
seyedhadigolkar@gmail.com
2
MS student
AUTHOR
[1] M. Ji and Z. Wei, (2009). A Review of Water Management in Polymer Electrolyte Membrane Fuel Cells, Energies, 2: 1057.
1
[2] B. M. Bernardi and M.W.Verbrugge (1991). Mathematical Model of a Gas Diffusion Electrode Bonded to a Polymer Electrolyte, Journal of AIChE, , 37 : 1151.
2
[3] B. M. Bernardi and M.W.Verbrugge (1992). A Mathemathical Model of the solid-polymer-electrolyte fuel cell", Journal of The Electrochemical Society, 139 : 2477.
3
[4] A. Rowe and X.Li,(2001). Mathematical Modeling of proton exchange membrane fuel cells, Journal of Power Sources, 102 : 82.
4
[5] N.Djilali and D.Lu (2002). Influence of heat transfer on gas and water transport in fuel cells, International Journal of Thermal Science, 41 : 20.
5
[6] E. Afshari and S. A. Jazayeri, 2008. Heat and Water Management in PEM Fuel Cell, Journal of WSEAS Transactions on fluid mechanics, 3 : 137.
6
[7] U.Pasaogullari and C. Y.Wang,(2004). Liquid Water Transport in Gas Diffusion Layer of Polymer Electrolyte Fuel Cells", Journal of The Electrochemical Society, 151 : 399.
7
[8] Z. Zhan ,J. Xiao,D. Li, M. Pan and Y. Runzhang, (2006). Effects of porosity distribution variation on the liquid water flux through gas diffusion layers of PEM fuel cells, Journal of Power Sources, 160 : 1041.
8
[9] M.Vynnycky,(2007). On the modeling of two-phase flow in the cathode gas diffusion layer of a polymer electrolyte fuel cell, Applied Mathematical and Computation, 189 : 1560.
9
[10] W.Shi,E. Kurihara and N. Oshima,(2008). Effects of capillary pressure on liquid water removal in the cathode gas diffusion layer of a polymer electrolyte fuel cell, Journal of Power Sources, 182 : 112.
10
[11] H.Hassanzadeh, A. Ferdowsara and M. Barzgary,(2014). Modeling of two phase flow in the cathode of gas diffusion layer of proton exchange membrane fuel cell, Modares Mechanical Engineering, 14 : 55 (In Persian).
11
[12] H.Hassanzadeh,S.H.Golkar and M. Barzgary ,(2015). Modeling of two phase and non - isothermal flow in polymer electrolyte fuel cell, Modares Mechanical Engineering, 15 : 313 (In Persian).
12
[13] S. H. Golkar, (2014). Two phase and non-isothermal modeling and optimization of PEM Fuel cell, M sc. Thesis, University of Birjand, (In Persian).
13
[14] E. A. Ticianelli,C. R. Derouin, A. Redondo and S. Srinivasan,(1988). Methods to Advance Technology of Proton Exchange Membrane Fuel Cells", Journal of The Electrochemical Society, 135 : 2209.
14
[15] D. Song, Q. Wang, Z. S. Liu and C. Huang, (2006). Transient analysis for the cathode gas diffusion layer of PEM fuel cells, Journal of Power Sources, 159 : 928.
15
[16] T. Susai, M Kaneko, K. Nakato, T. Isono, A. Hamada and Y. Miyake,(2001). Optimization of proton exchange membranes and humidifying conditions to improve cell performance polymer electrolyte fuel cells, International Journal of Hydrogen Energy, 26: 631.
16
[17] M. Grujicic, C. L. Zhao, K. M. Chittajallu and J. M. Ochterbeck ,(2004). Cathode and interdigitated air distributor geometry optimization in polymer electrolyte membrane (PEM) fuel cells, Materials science and Engineering, 108 : 241.
17
[18] M. Grujicic and K. M. Chittajallu,(2004). Design and optimization of polymer electrolyte membrane (PEM) fuel cells, Applied Surface Science, 227 : 56-72.
18
[19] V. Mishra, F. Yang and R. Pitchumani,(2005). Analysis and design of PEM fuel cells, Journal of Power Sources, 141: 47.
19
[20] P. K. Das, X. Li and Z. Liu, (2007). Analytical approach to polymer electrolyte membrane fuel cell performance and optimization, Journal of Electroanalytical Chemistry, 604 : 72.
20
[21] B. Dokkar, N. Chennouf, N. Settou, B. Negrou and A. Benmhidi,(2013). Analysis and optimization of PEM fuel cell biphasic model, International Journal of Chemical, Materials Science and Engineering, 7: 24.
21
ORIGINAL_ARTICLE
Density Functional Studies on Crystal Structure and electronic properties of Potassium Alanate as a candidate for Hydrogen storage
Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev per unit cell. The final deduced cell parameters of this orthorhombic structure were a=8.834, b=5.763, c=7.328A˚. Calculations were carried out by using Projected Augmented Plane wave method via QUANTUM ESPRESSO Package. In the next step, the Density of States calculations together with band structure results, showed that our data coincide with a non-magnetic KAlH4 insulator with a band gap of 5.1ev. In order to investigate the nature of chemical bonds in the crystal structure, the charge density distribution in (100),(010),(001),(110) planes, along with Born Effective charge and Löwdin population was used. The results show the transition of a partial charge from K+ cation to [AlH4]- subunit which leads to an ionic bond.
https://hfe.irost.ir/article_211_fe464b648478d9d053dfac98bea2fe32.pdf
2016-02-22
169
179
10.22104/ijhfc.2016.211
Hydrogen storage materials
Alanate
complex Hydrides
Density Functional Theory
electronic structure
Samira
Adimi
samira_ad2002@yahoo.com
1
Renewable Energies, Magnetism and Nanotechnology Research Laboratory; Department of Physics, Ferdowsi University of Mashhad
AUTHOR
Hadi
Arabi
arabi-h@um.ac.ir
2
Renewable Energies, Magnetism and Nanotechnology Research Laboratory; Department of Physics, Ferdowsi University of Mashhad
LEAD_AUTHOR
Shaban Reza
Ghorbani
sh.ghorbani@um.ac.ir
3
Renewable Energies, Magnetism and Nanotechnology Research Laboratory; Department of Physics, Ferdowsi University of Mashhad
AUTHOR
Faiz
Pourarian
caspianfp@gmail.com
4
Department of Materials Science and Engineering,. Carnegie Mellon University, Pittsburgh, Pa USA
AUTHOR
U.S. Department of Energy, http://www1.eere.energy.gov/hydrogenandfuelcells/storage/pdfs/targets_onboard_hydro_storage_explanation
1
Schlapbach, L.; Zuttel, A. Hydrogen-Storage Materials for Mobile Applications. Nature, 2001, 414: 353.
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I.P. Jain, Pragya Jain, Ankur Jain, Novel hydrogen storage materials: A review of lightweight complex hydrides, Journal of Alloys and Compounds, 2010, 503: 303.
3
Bogdanovic, B. & Schwickardi, M. Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials. J. Alloys Compounds, 1997, 253:1.
4
D. Pukazhselvan, Duncan Paul Fagg, O.N. Srivastava, One step high pressure mechanochemical synthesis of reversible alanates NaAlH4 and KAlH4, Int. J Hydrogen Energy, 2015, 40:4916.
5
Mikheeva, V. I.; Troyanovskaya, E. A. "Solubility of Lithium Aluminum Hydride and Lithium Borohydride in Diethyl Ether". Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, 1971, 20 (12): 2497.
6
Lei Zang; Jiaxing Cai; Lipeng Zhao; Wenhong Gao; Jian Liu; Yijing Wang, Improved hydrogen storage properties of LiAlH4 by mechanical, J. Alloys Compd., 2015, 647: 756.
7
Chia-Yen Tan; Wen-Ta Tsai, Catalytic and inhibitive effects of Pd and Pt decorated MWCNTs on the dehydrogenation behavior of LiAlH4, 2015, Int. J Hydrogen Energy, 40:10185.
8
Lene Mosegaard Arnbjerg, Torben R. Jensen , New compounds in the potassium-aluminium-hydrogen system observed during release and uptake of hydrogen, Int. J. Hyd. Energy, 37, 2012: 345.
9
Jose R. Ares; Aguey-Zinsou, K.; Leardini, .F.; Jımenez Ferrer, I.; Fernandez, J.; Guo, Z.; Carlos Sanchez J., “Hydrogen Absorption/Desorption Mechanism in Potassium Alanate (KAlH4) and Enhancement by TiCl3 Doping”, Phys. Chem. C, 2009, 113: 6845.
10
Morioka H., Kakizaki K., Sai-Cheong Chung, Yamada A., Reversible hydrogen decomposition of KAlH4, J. Alloys Compd., 2003, 353: 310.
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Vajeeston, P., Ravindran, P., Kjekshus, A., Fjellvåg, H., Crystal structure of KAlH4 from first principle calculations, J. Alloys Compd., 2004, L8: 363.
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G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) R6726; G. Kresse, J. Furthmuller, Comput. Mater. Sci. 1996, 6:15
13
Hai-Chen Wang, Jie Zheng, Dong-Hai Wu, Liu-Ting Wei, Bi-Yu Tang, Crystal feature and electronic structure of novel mixed alanate LiCa(AlH4)3: a density functional theory investigation, RSC Adv., 2015, 5: 16439.
14
Hohenberg, Pierre; Walter Kohn, "Inhomogeneous electron gas". Physical Review, 1964, 136 (3B): B864
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P. Giannozzi, et al., J.Phys.:Condens.Matter, , 2009, 21, 395502 http://dx.doi.org/10.1088/0953-8984/21/39/395502.
16
Blochl PE., Projector augmented-wave method, Phys Rev B, 1994, 50:17953.
17
We used the Pseudopotentials K.pbe-spn-kjpaw_psl.0.2.3.UPF, Al.pbe-n-kjpaw_psl.0.1.UPF And H.pbe-kjpaw_psl.0.1.UPF from http://www.quantum-espresso.org
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Monkhorst H J, Pack J D, Special points for Brillouin-zone integrations, Phys. Rev. B, 1976, 13:5188.
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Peter E. Blöchl, O. Jepsen, O. K. Andersen, Improved tetrahedron method for Brillouin-zone integrations, Phys. Rev. B, 1994, 49: 16223.
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Chung S., Morioka H., Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations, J. Alloys Compd., 2004, 372: 92.
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Lowdin, P. O., On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals, 1950, 18: 365.
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A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Dover, 1996.
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Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvag, H., Theoretical modeling of hydrogen storage materials: Prediction of structure, chemical bond character, and high-pressure behavior, J. Alloys Compd. 2005, 77: 404.
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O. M. Løvvik , P. N. Molin, Density-functional band-structure calculations of magnesium alanate Mg(AlH4)2, Phys. Rev. B, 2005, 72: 073201.
28
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29
ORIGINAL_ARTICLE
Numerical analysis of reactant transport in the novel tubular polymer electrolyte membrane fuel cells
In present work, numerical analysis of three novel PEM fuel cells with tubular geometry was conducted. Tree different cross section was considered for PEM, namely: circular, square and triangular. Similar boundary and operational conditions is applied for all the geometries. At first, the obtained polarization curve for basic architecture fuel cells was validated with experimental data and then results of novel tubular three architectures were compared with basic conventional geometry. The results showed that for one case in V=0.4 volt, circular and square tubular models gives up to 27.5 and 8 percent outlet current density more than base model, whereas in triangular model predicts the decrease of 14.37 percent compared to the base model. Because square tubular and in particular circular tubular models doesn’t have sharp edges, uniform reaction could take place in allover the catalyst layer of cathode and anode electrodes and therefore the distribution of the hydrogen, oxygen and water is uniform. Also circular geometry due to use of all the reaction surface and lacking of dead zones produces higher power outputs. The temperature distribution in lateral direction in the reaction zone for three configurations indicates that maximum temperature for circular tubular has the lowest values in comparison to two other cases that is resulting from uniform surface reaction for this geometry. The results presented in this paper can be used for designing novel architecture of fuel cells.
https://hfe.irost.ir/article_212_7f5eac968d38fa488f68ef461c592335.pdf
2016-02-02
181
196
10.22104/ijhfc.2016.212
CFD
PEM fuel cell
novel tubular architectures
current density
reaction surface
akbar
Mohammadi-Ahmar
akbar.mohammadi@ut.ac.ir
1
School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran
AUTHOR
Mohammad-Reza
Elhami
mohammad-reza.elhami@ut.ac.ir
2
School of Mechanical Engineering, College of Engineering, University of Imam Hossein, Tehran, Iran
AUTHOR
behzad
osanloo
b_osanloo91@ms.tabrizu.ac.ir
3
School of Mechanical Engineering, College of Engineering, University of Tabriz, Tabriz, Iran
LEAD_AUTHOR
[1] BARBIR, F. PEM Fuel cells. In: L. SAMMES, ed. Fuel Cell Technology: Reaching Towards Commercialization. Springer, Germany, 2007, 27-51.
1
[2] LUM, K. W. "Three-dimensional computational modelling of a polymer electrolyte membrane fuel cell" Thesis submitted in partial fulfillment for the award of Degree of Doctor of Philosophy of Loughborough University, UK, Unpublished, 2003.
2
[3] LARMINIE, J. and DICKS, A. "Fuel Cell Systems Explained".2nded. John Wiley & Sons Ltd, England, 2003. 75-79.
3
[4] YUAN, W., TANG, Y., PAN, M., LI, Z. and TANG, B. "Model prediction of effects of operating parameters on proton exchange membrane fuel cell performance". Renewable Energy, 2010, 35, 656-666.
4
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ORIGINAL_ARTICLE
Study the stability of Si, Ge, Fe and Co in the interior surface of metallic carbon nanotube for hydrogen storage
In this article, we have performed calculations for studying the stability of the carbon group elements such as Si and Ge and also the magnetic elements like Fe and Co via first principle investigations. We found that Si and Ge decoupled from the interior surface of carbon nanotubes, this fact was independent in curvature, radius, conductivity and numbers of atoms in the carbon nanotubes. But the magnetic elements bonded to the surface of the tube via electronegativity factor. The binding energy calculated for Co is -3.82 eV which is more stable than that of Fe (-2.65 eV) due to decrease more in its magnetization. The magnetization of Fe and Co changed from 4.00 μ_B to 3.40 μ_B and 3.00 μ_B to 1.75μ_B respectively. Finally, we came to conclusion that carbon group elements are favorable for hydrogen absorption inside the carbon nanotube whereas the magnetic elements are suitable for hydrogen adsorption.
https://hfe.irost.ir/article_213_a70a8b3150dd80d1a8758c293d9fd791.pdf
2015-08-01
197
205
10.22104/ijhfc.2015.213
stability
carbon nanotubes
Si
Fe
hydrogen storage
Hadi
Arabi
arabi-h@um.ac.ir
1
Renewable energies, Magnetism and nanotechnology research laboratory; Department of physics, Ferdowsi University of Mashhad
LEAD_AUTHOR
S.Vahid
Hosseini
va.hosseini@yahoo.com
2
Renewable energies, magnetism and nanotechnology research lab., Department of physics, faculty of science, Ferdowsi University of Mashhad, Mashhad, Iran
AUTHOR
Ahmad
kompany
kompany@um.ac.ir
3
Renewable energies, magnetism and nanotechnology research lab., Department of physics, faculty of science, Ferdowsi University of Mashhad, Mashhad, Iran
AUTHOR
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