Study of Oxidation of Carbon Monoxide on the Surface of Sn-doped Carbon Nanotube
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摘要
In recent years, the discovery of suitable catalyst to the oxidation of carbon monoxide(CO) is a major concern in industry. In present study, in the first step the carbon nanotube(CNT) with Sn was doped and the surface of Sn-CNT via O_2 molecule was activated. In the second step the CO oxidation on the surface of Sn-CNT via Langmuir Hinshelwood(LH) and Eley Rideal(ER) mechanisms was investigated. Results show that O_2-Sn-CNT can oxidize the CO molecule via Sn-CNT-O-O* + CO → Sn-CNT-O-O*-CO → Sn-CNT-O* + CO_2 and Sn-CNT-O* + CO → Sn-CNT + CO_2 reactions. Results show that CO oxidation on activated Sn-CNT surface via the ER mechanism has lower energy barrier than LH mechanism. Finally, calculated parameters reveal that activated Sn-CNT is an acceptable catalyst with high potential to the oxidation of CO molecule.
In recent years, the discovery of suitable catalyst to the oxidation of carbon monoxide(CO) is a major concern in industry. In present study, in the first step the carbon nanotube(CNT) with Sn was doped and the surface of Sn-CNT via O_2 molecule was activated. In the second step the CO oxidation on the surface of Sn-CNT via Langmuir Hinshelwood(LH) and Eley Rideal(ER) mechanisms was investigated. Results show that O_2-Sn-CNT can oxidize the CO molecule via Sn-CNT-O-O* + CO → Sn-CNT-O-O*-CO → Sn-CNT-O* + CO_2 and Sn-CNT-O* + CO → Sn-CNT + CO_2 reactions. Results show that CO oxidation on activated Sn-CNT surface via the ER mechanism has lower energy barrier than LH mechanism. Finally, calculated parameters reveal that activated Sn-CNT is an acceptable catalyst with high potential to the oxidation of CO molecule.
In recent years, the discovery of suitable catalyst to the oxidation of carbon monoxide(CO) is a major concern in industry. In present study, in the first step the carbon nanotube(CNT) with Sn was doped and the surface of Sn-CNT via O_2 molecule was activated. In the second step the CO oxidation on the surface of Sn-CNT via Langmuir Hinshelwood(LH) and Eley Rideal(ER) mechanisms was investigated. Results show that O_2-Sn-CNT can oxidize the CO molecule via Sn-CNT-O-O* + CO → Sn-CNT-O-O*-CO → Sn-CNT-O* + CO_2 and Sn-CNT-O* + CO → Sn-CNT + CO_2 reactions. Results show that CO oxidation on activated Sn-CNT surface via the ER mechanism has lower energy barrier than LH mechanism. Finally, calculated parameters reveal that activated Sn-CNT is an acceptable catalyst with high potential to the oxidation of CO molecule.
引文
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(3)Nam,I.;Son,H.Colorimetric oxygen sensor based on nano-sized black TiO2 catalysts:DFT modeling and experiments.Mol.Catal.2018,459,16-20.
(4)Spezzati,G.;Benavidez,D.CO oxidation by Pd supported on CeO2(100)and CeO2(111)facets.Appl.Catal.B:Environ.2019,243,36-46.
(5)Wang,Y.;Chen,Z.Preparation and catalytic behavior of reduced graphene oxide supported cobalt oxide hybrid nanocatalysts for CO oxidation.Trans.Non.Met.Soc.China 2018,28,2265-2273.
(6)Lu,Z.;Yang,M.CO oxidation on Mn-N4 porphyrin-like carbon nanotube:a DFT-D study.Appl.Sur.Sci.2017,426,1232-1240.
(7)Hoda,F.;Saif,M.New nano-complexes of Zn(II),Cu(II),Ni(II)and Co(II)ions;spectroscopy,thermal,structural analysis,DFT calculations and antimicrobial activity application.J.Mol.Struct.2017,1147,452-461.
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(11)Gumaa,A.A novel nano-palladium complex anode for formic acid electro-oxidation.Electro.Acta 2016,215,334-338.
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(14)Spezzati,G.CO oxidation by Pd supported on CeO2(100)and CeO2(111)facets.Appl.Catal.B:Environ.2019,243,36-46.
(15)Lu,Z.CO oxidation on Mn-N4 porphyrin-like carbon nanotube:a DFT-D study.Appl.Surf.Sci.2017,426,1232-1240.
(16)Mukherjee,D.Noble metal-free CeO2-based mixed oxides for CO and soot oxidation.Catal.Today 2018,309,227-235.
(17)Razavi,R.Oxidation of NO on surface of Sn-doped carbon nanocone:DFT study.Inorg.Chem.Commun.2018,94,85-91.
(18)Riyaz,M.Dispersion corrected density functional study of CO oxidation on pristine/functionalized/doped graphene surfaces in aqueous phase.J.Mol.Graph.Mod.2018,79,27-34.
(19)Wang,N.CO oxidation catalyzed by silicon carbide(SiC)monolayer:a theoretical study.J.Mol.Graph.Mod.2016,66,196-200.
(20)Orazi,V.DFT study of benzene and CO co-adsorption on PtCo(111).Appl.Surf.Sci.2014,289,502-510.
(21)Ketabchy,M.;Sample,D.J.;Wynn-Thompson,T.;Yazdi,M.N.Thermal evaluation of urbanization using a hybrid approach.J.Environ.Econ.Manag.2018,226,457-475.
(22)Joshaghani,M.;Ghasemi-Fare,O.;Ghavami,M.Experimental Investigation on the effects of temperature on physical properties of sandy soils.In IFCEE 2018,12,675-685.
(23)Khodabandeh,E.;Rozati,S.A.;Joshaghani,M.;Akbari,O.A.;Akbari,S.;Toghraie,D.Thermal performance improvement in water nanofluid/GNP-SDBS in novel design of double-layer microchannel heat sink with sinusoidal cavities and rectangular ribs.J.Therm.Anal.Calorim.2018,12,1-13.
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(26)Bakhshi,H.;Khodabandeh,E.;Akbari,O.;Toghraie,D.;Joshaghani,M.;Rahbari,A.Investigation of laminar fluid flow and heat transfer of nanofluid in trapezoidal microchannel with different aspect ratios.Int.J.Numer.Methods Heat Fluid Flow 2018,https://doi.org/10.1108/HFF-05-2018-0231.
(27)Jabbar,M.;Ghorbaniparvar,H.Use of GC-MS combined with resolution methods to characterize and to compare the essential oil components of green and bleached cardamom.IJRCE 2014,5-10.
(28)Azhiri,R.B.;Bideskan,A.S.;Javidpour,F.;Tekiyeh,R.M.Study on material removal rate,surface quality,and residual stress of AISI D2 tool steel in electrical discharge machining in presence of ultrasonic vibration effect.Int.J.Adv.Manuf.Technol.2018,12,1-12.
(29)Ebrahimi,A.;Hosseini,S.A.;Rahim,F.Immunosuppressive therapy in allograft transplantation:from novel insights and strategies to tolerance and challenges.Cent.Eur.J.Immunol.2014,12,400-4005.
(30)Shishehbor,M.;Dri,F.L.;Moon,R.J.;Zavattieri,P.D.A continuum-based structural modeling approach for cellulose nanocrystals(CNCs).J.Mech.Phys.Solids 2018,111,308-332.
(31)Shishehbor,M.;Zavattieri,P.D.Effects of interface properties on the mechanical properties of bio-inspired cellulose nanocrystal(CNC)-based materials.J.Mech.Phys.Solids.2019,124,871-896.
(32)Shishehbor,M.;Pouranian,M.R.;Ramezani,M.Molecular investigations on the interactions of graphene,crude oil fractions and mineral aggregates at low,medium and high temperatures.Petrol.Sci.Technol.2019,https://doi.org/10.1080/109 16466.2019.1566254.
(33)Shishehbor,M.;Pouranian,M.R.;Imaninasab,R.Evaluating the adhesion properties of crude oil fractions on mineral aggregates at different temperatures through reactive molecular dynamics.Petrol.Sci.Technol.2018,https://doi.org/10.1080/1 091 6466.2018.1531032.
(34)Pouranian,M.R.;Imaninasab,R.;Shishehbor,M.The effect of temperature and stress level on the rutting performance of modified stone matrix asphalt.Road Mater.Pavement 2018,12,1-13.
(35)Nofeli,F.;Arabshahi,H.Electronic transport properties in bulk ZnO and Zn1-x MgxO using Monte Carlo simulation.Global J.Sci.Fron Res.GJSFR 2015,15,No.3A.
(36)Nofeli,F.High field electron transport in Aln and AlGaN semiconductors.Int.J.Eng.Res.Appl.2013,3,2679-2682.
(37)Nofeli,F.;Abedzadeh Fayzabadi,M.Monte Carlo simulation in InAsxP1-x,InAs and InP at high field application.Int.J.Eng.Res.Appl.2013,3,732-735.
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(40)Chamkouri,N.;Khodadoust,S.;Ghalavandi,F.Solid-phase extraction coupled with HPLC-DAD for determination of B vitamin concentrations in halophytes.J.Chromatogr.Sci.2015,53,1720-1724.
(41)Chamkouri,N.;Niazi,A.;Zare-Shahabadi,V.Development of a novel pH sensor based upon Janus Green B immobilized on triacetyl cellulose membrane:experimental design and optimization.Spectrochim.Acta A Mol.Biomol.Spectrosc.2016,156,105-111.
(42)Akbari,A.;Chamkouri,N.;Zadabdollah,A.Determination trace levels of vitamin C and folic acid in urine sample by ultrasound-assisted dispersive liquid-liquid microextraction method coupled HPLC-UV.Orient.J.Chem.2016,32,3027-3033.
(43)Razavi,R.;Hosseini,S.M.A.;Ranjbar,M.Production of nanosized synthetic rutile from ilmenite concentrate by sonochemical HCl and H2SO4leaching.Iran J.Chem.Chem.Eng.2014,33,29-36.
(44)Razavi,R.;Kardani,M.N.;Ghanbari,A.;Lariche,M.J.;Baghban,A.Utilization of LSSVM algorithm for estimating synthetic natural gas density.Petrol.Sci.Technol.2018,36,807-812.
(45)Parsaee,Z.;Karachi,N.;Razavi,R.Ultrasound assisted fabrication of a novel optode base on a triazine based Schiff base immobilized on TEOS for copper detection.Ultrason Sonochem.2018,47,36-46.
(46)Zahedifar,M.;Razavi,R.;Sheibani,H.Reaction of(chloro carbonyl)phenyl ketene with 5-amino pyrazolones:synthesis,characterization and theoretical studies of derivatives.J.Mol.Struct.2016,1125,730-735.
(47)Karachi,N.;Hosseini,M.;Parsaee,Z.;Razavi,R.Novel high performance reduced graphene oxide based nanocatalyst decorated with Rh2O3/Rh-NPs for CO2 photoreduction.J.Photochem.Photobiol.A Chem.2018,364,344-354.
(48)Bie,R.J.;Siddiqui,M.K.;Razavi,R.;Taherkhani,M.;Najafi,M.Possibility of C38 and Si19 Ge19 nanocages in anode of metal ion batteries:computational examination.Acta Chim.Slov.2018,65,303-311.
(49)Razavi,R.;Hosseini,S.M.A.;Ranjbar,M.Production of nanosized synthetic rutile from ilmenite concentrate by sonochemical HCl and H2SO4leaching.Iran J.Chem.Chem.Eng.2014,33,29-36.
(50)Koochakpoor,G.;Hosseini Esfahani,F.;Daneshpour,M.S.;Hosseini,S.A.;Mirmiran,P.Effect of interactions of polymorphisms in the melanocortin-4 receptor gene with dietary factors on the risk of obesity and type 2 diabetes:a systematic review.Diabetic Med.2016,33,1026-1034.
(51)Koochakpoor,G.;Daneshpour,M.S.;Mirmiran,P.;Hosseini,S.A.;Hosseini-Esfahani,F.;Sedaghatikhayat,B.;Azizi,F.The effect of interaction between melanocortin-4 receptor polymorphism and dietary factors on the risk of metabolic syndrome.Nutr.Metab.2016,13,35.
(52)Rahim,F.;Allahmoradi,H.;Salari,F.;Shahjahani,M.;Fard,A.D.;Hosseini,S.A.;Mousakhani,H.Evaluation of signaling pathways involved inγ-globin gene induction using fetal hemoglobin inducer drugs.Int.J.Hematol.Oncol.Stem.Cell.Res.2013,7,41-45.
(53)Krasheninnikov,A.V.;Lehtinen,P.O.Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.Phys.Rev.Lett.2009,102,1-10.
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