Surface reaction and lattice oxygen transfer in chemical looping oxidative coupling of methane: Molecular dynamics simulations

LI Wanying; CHEN Liangyong

doi:10.1016/S1872-5813(23)60412-8

Article Contents

Article Navigation > Journal of Fuel Chemistry and Technology > 2024 > Corrected proof

LI Wanying, CHEN Liangyong. Surface reaction and lattice oxygen transfer in chemical looping oxidative coupling of methane: Molecular dynamics simulations[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60412-8

Citation:

LI Wanying, CHEN Liangyong. Surface reaction and lattice oxygen transfer in chemical looping oxidative coupling of methane: Molecular dynamics simulations[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(23)60412-8

Citation:

PDF( 1890 KB)

Surface reaction and lattice oxygen transfer in chemical looping oxidative coupling of methane: Molecular dynamics simulations

doi: 10.1016/S1872-5813(23)60412-8

LI Wanying,
CHEN Liangyong^,

Key Laboratory of Energy Thermal Conversion and Control, School of Energy and Environment, Southeast University, Nanjing 210096, China

Funds: The project was supported by National Natural Science Foundation of China (52076042).

Received Date: 2023-12-19
Accepted Date: 2024-01-31
Rev Recd Date: 2024-01-24

Available Online: 2024-02-29

Abstract

Abstract

Chemical looping oxidative coupling of methane (CL-OCM) is a promising methodology for ethylene production from methane. This article utilizes molecular dynamic (MD) simulation to assess the performance of eight metal oxide catalytic oxygen carriers in CL-OCM reactions. It also investigates the impact of reaction time and particle size on the efficiency of the most effective Mn₂O₃COC. The results indicate that extending the reaction time appropriately enhances C₂H₄ selectivity and a C/O ratio of 1 is found to be the optimal size for Mn₂O₃-based CL-OCM. Furthermore, surface reactions and lattice oxygen transfer are analyzed by MD simulation in Mn₂O₃-based CL-OCM, providing deeply insights into the reaction mechanism. The findings reveal that the gas-phase dimerization of CH₃ ^* to form C₂H₆ serves as the primary carbon coupling pathway in CL-OCM. In addition, there are two other carbon coupling pathways, both initiated by CH₂ ^*. Methanol formation through surface combination of CH₃ ^* and OH^* represents an initial step in CL-OCM side reactions. Therefore, inhibiting methanol formation is crucial for enhancing C₂ selectivity in CL-OCM. There exists a transformation of lattice oxygen and surface lattice oxygen plays a key role in methane activation. The quantity of lattice oxygen and difference in bulk lattice oxygen migration resistance are major factors influencing variations CH₄ conversion and C₂ selectivity. This study provides a new way to reaction mechanism exploration related to CL-OCM catalytic oxygen carriers.
- chemical-looping oxidative coupling of methane,
- catalytic oxygen carrier,
- molecular dynamics simulation,
- surface reaction,
- lattice oxygen

FullText(HTML)

References(51)

References

[1]	MCFARLAND E. Unconventional chemistry for unconventional natural gas[J]. Science,2012,338(6105):340−342. doi: 10.1126/science.1226840
[2]	AGARWAL N, FREAKLEY S J, MCVICKER R U, et al. Aqueous Au-Pd colloids catalyze selective CH₄ oxidation to CH₃OH with O₂ under mild conditions[J]. Science,2017,358(6360):223−227. doi: 10.1126/science.aan6515
[3]	WANG P, ZHAO G, WANG Y, et al. MnTiO₃-driven low-temperature oxidative coupling of methane over TiO₂-doped Mn₂O₃-Na₂WO₄/SiO₂ catalyst[J]. Sci Adv,2017,3(6):e1603180. doi: 10.1126/sciadv.1603180
[4]	GAO J, ZHENG Y, JEHNG J-M, et al. Identification of molybdenum oxide nanostructures on zeolites for natural gas conversion[J]. Science,2015,348(6235):686−690. doi: 10.1126/science.aaa7048
[5]	JIAO F, LI J, PAN X, et al. Selective conversion of syngas to light olefins[J]. Science,2016,351(6277):1065−1068. doi: 10.1126/science.aaf1835
[6]	ZHONG L, YU F, AN Y, et al. Cobalt carbide nanoprisms for direct production of lower olefins from syngas[J]. Nature,2016,538(7623):84−87. doi: 10.1038/nature19786
[7]	SINGH PAL R, RANA S, KUMAR SHARMA S, et al. Enhancement of oxygen vacancy sites of La_2-xM_xCe₂O_7-δ (M = Ca, Ba, Sr) catalyst for the low temperature oxidative coupling of methane: A combined DFT and experimental study[J]. Chem Eng J,2023,458:141379. doi: 10.1016/j.cej.2023.141379
[8]	SI J, ZHAO G, LAN T, et al. Insight into the role of Na₂WO₄ in a low-temperature light-off Mn₇SiO₁₂-Na₂WO₄/cristobalite catalyst for oxidative coupling of methane[J]. ACS Catal,2023,13(2):1033−1044. doi: 10.1021/acscatal.2c04637
[9]	NEAL L M, SHAFIEFARHOOD A, LI F. Dynamic methane partial oxidation using a Fe₂O₃@La_0.8Sr_0.2FeO_3-δ core–shell redox catalyst in the absence of gaseous oxygen[J]. ACS Catal,2014,4(10):3560−3569. doi: 10.1021/cs5008415
[10]	DAMASCENO S, TRINDADE F J, FONSECA F C, et al. Oxidative coupling of methane in chemical looping design[J]. Fuel Process Technol,2022,231:107255. doi: 10.1016/j.fuproc.2022.107255
[11]	SON N, PARK B H, KIM S, et al. Flexible structural transformation and high oxygen-transfer capacity of mixed inverse spinel magnesium manganese oxides during methane chemical looping combustion[J]. Fuel Process Technol,2022,232:107262. doi: 10.1016/j.fuproc.2022.107262
[12]	BASER D S, CHENG Z, FAN J A, et al. Codoping Mg-Mn based oxygen carrier with lithium and tungsten for enhanced C₂ yield in a chemical looping oxidative coupling of methane system[J]. ACS Sustainable Chem Eng,2021,9(7):2651−2660. doi: 10.1021/acssuschemeng.0c07241
[13]	HUANG J, ZHAO K, JIANG S, et al. Heteroatom-doping regulated Mg₆MnO₈ for improving C₂₊ hydrocarbons during chemical looping oxidative coupling of methane[J]. Fuel Process Technol,2022,235:107352. doi: 10.1016/j.fuproc.2022.107352
[14]	FLEISCHER V, SIMON U, PARISHAN S, et al. Investigation of the role of the Na₂WO₄/Mn/SiO₂ catalyst composition in the oxidative coupling of methane by chemical looping experiments[J]. J Catal,2018,360:102−117. doi: 10.1016/j.jcat.2018.01.022
[15]	SUN W, ZHAO G, GAO Y, et al. An oxygen carrier catalyst toward efficient chemical looping-oxidative coupling of methane[J]. Appl Catal B: Environ,2022,304:120948. doi: 10.1016/j.apcatb.2021.120948
[16]	SCHUCKER R C, DERRICKSON K J, ALI A K, et al. Identification of the optimum catalyst and operating conditions for oxidative coupling of methane: Activity and selectivity of alkaline earth-doped lanthanides[J]. Ind Eng Chem Res,2020,59(41):18434−18446. doi: 10.1021/acs.iecr.0c03005
[17]	JIANG S, DING W, ZHAO K, et al. Enhanced chemical looping oxidative coupling of methane by Na-doped LaMnO₃ redox catalysts[J]. Fuel,2021,299:120932. doi: 10.1016/j.fuel.2021.120932
[18]	LI Z, HE L, WANG S, et al. Fast optimization of LiMgMnO _x/La₂O₃ catalysts for the oxidative coupling of methane[J]. ACS Comb Sci,2017,19(1):15−24. doi: 10.1021/acscombsci.6b00108
[19]	ZAVYALOVA U, HOLENA M, SCHLÖGL R, et al. Statistical analysis of past catalytic data on oxidative methane coupling for new insights into the composition of high-performance catalysts[J]. ChemCatChem,2011,3(12):1935−1947. doi: 10.1002/cctc.201100186
[20]	FLEISCHER V, STEUER R, PARISHAN S, et al. Investigation of the surface reaction network of the oxidative coupling of methane over Na₂WO₄/Mn/SiO₂ catalyst by temperature programmed and dynamic experiments[J]. J Catal,2016,341:91−103. doi: 10.1016/j.jcat.2016.06.014
[21]	LOMONOSOV V I, SINEV M Y. Oxidative coupling of methane: Mechanism and kinetics[J]. Kinet Catal,2016,57(5):647−676. doi: 10.1134/S0023158416050128
[22]	DUAN X, ZHAO T, YANG Z, et al. Oxygen activation-boosted manganese oxide with unique interface for chlorobenzene oxidation: Unveiling the roles and dynamic variation of active oxygen species in heterogeneous catalytic oxidation process[J]. Appl Catal B: Environ,2023,331:122719. doi: 10.1016/j.apcatb.2023.122719
[23]	ZHAO K, ZHENG A, LI H, et al. Exploration of the mechanism of chemical looping steam methane reforming using double perovskite-type oxides La_1.6Sr_0.4FeCoO₆[J]. Appl Catal B: Environ,2017,219:672−682. doi: 10.1016/j.apcatb.2017.08.027
[24]	HUANG Z, GAO N, LIN Y, et al. Exploring the migration and transformation of lattice oxygen during chemical looping with NiFe₂O₄ oxygen carrier[J]. Chem Eng J,2022,429:132064. doi: 10.1016/j.cej.2021.132064
[25]	CHEN D, HE D, LU J, et al. Investigation of the role of surface lattice oxygen and bulk lattice oxygen migration of cerium-based oxygen carriers: XPS and designed H₂-TPR characterization[J]. Appl Catal B: Environ,2017,218:249−259. doi: 10.1016/j.apcatb.2017.06.053
[26]	FU Q, LI W-X, YAO Y, et al. Interface-confined ferrous centers for catalytic oxidation[J]. Science,2010,328(5982):1141−1144. doi: 10.1126/science.1188267
[27]	YANG L, ZHU D, WU X, et al. Lattice oxygen migration of iron-based oxygen carrier during chemical looping reaction process[J]. Fuel Process Technol,2023,251:107929. doi: 10.1016/j.fuproc.2023.107929
[28]	BURGER C M, ZHU W, MA G, et al. Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for chemical looping combustion[J]. Proc Combust Inst,2021,38(4):5249−5257. doi: 10.1016/j.proci.2020.06.006
[29]	YANG Y, LIN Y-A, YAN X, et al. Cooperative atom motion in Ni-Cu nanoparticles during the structural evolution and the implication in the high-temperature catalyst design[J]. ACS Appl Energy Mater,2019,2(12):8894−8902. doi: 10.1021/acsaem.9b01923
[30]	SUN C, SU R, CHEN J, et al. Carbon formation mechanism of C₂H₂ in Ni-based catalysts revealed by in situ electron microscopy and molecular dynamics simulations[J]. ACS Omega,2019,4(5):8413−8420. doi: 10.1021/acsomega.9b00958
[31]	ZHAO H, GUI J, CAO J, et al. Molecular dynamics simulation of the microscopic sintering process of CuO nanograins inside an oxygen carrier particle[J]. J Phys Chem C,2018,122(44):25595−25605. doi: 10.1021/acs.jpcc.8b04253
[32]	TAN Q, QIN W, CHEN Q, et al. Synergetic effect of ZrO₂ on the oxidation-reduction reaction of Fe₂O₃ during chemical looping combustion[J]. Appl Surf Sci,2012,258(24):10022−10027. doi: 10.1016/j.apsusc.2012.06.067
[33]	LIU W, ZHU Y, WU Y, et al. Molecular dynamics and machine learning in catalysts[J]. Catalysts,2021,11(9):1129. doi: 10.3390/catal11091129
[34]	LI X, ZHENG M, REN C, et al. ReaxFF molecular dynamics simulations of thermal reactivity of various fuels in pyrolysis and combustion[J]. Energy Fuels,2021,35(15):11707−11739. doi: 10.1021/acs.energyfuels.1c01266
[35]	LI G, ZHENG F, HUANG Q, et al. Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review[J]. J Anal Appl Pyrolysis,2022,166:105620. doi: 10.1016/j.jaap.2022.105620
[36]	SENFTLE T P, HONG S, ISLAM M M, et al. The ReaxFF reactive force-field: development, applications and future directions[J]. npj Comput Mater,2016,2(1):15011. doi: 10.1038/npjcompumats.2015.11
[37]	MENG L, ZHU Y, ZHU M, et al. Exploring depolymerization mechanism and complex reaction networks of aromatic structures in chemical looping combustion via ReaxFF MD simulations[J]. J Energy Inst,2023,107:101180. doi: 10.1016/j.joei.2023.101180
[38]	WANG Y, GU M, ZHU Y, et al. Analysis of soot formation of CH₄ and C₂H₄ with H₂ addition via ReaxFF molecular dynamics and pyrolysis-gas chromatography/mass spectrometry[J]. J Energy Inst,2022,100:177−188. doi: 10.1016/j.joei.2021.11.007
[39]	HONG D, LIU L, WANG C, et al. Construction of a coal char model and its combustion and gasification characteristics: Molecular dynamic simulations based on ReaxFF[J]. Fuel,2021,300:120972. doi: 10.1016/j.fuel.2021.120972
[40]	REDDIVARI S, LASTOSKIE C, WU R, et al. Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics[J]. Front Energy,2017,11(3):365−373. doi: 10.1007/s11708-017-0500-8
[41]	ARYANPOUR M, VAN DUIN A C T, KUBICKI J D. Development of a reactive force field for iron-oxyhydroxide systems[J]. J Phys Chem A,2010,114(21):6298−6307. doi: 10.1021/jp101332k
[42]	ZHU W, GONG H, HAN Y, et al. Development of a reactive force field for simulations on the catalytic conversion of C/H/O molecules on Cu-metal and Cu-oxide surfaces and application to Cu/CuO-based chemical looping[J]. J Phys Chem C,2020,124(23):12512−12520. doi: 10.1021/acs.jpcc.0c02573
[43]	SHIN Y K, GAI L, RAMAN S, et al. Development of a ReaxFF reactive force field for the Pt-Ni alloy catalyst[J]. J Phys Chem A,2016,120(41):8044−8055. doi: 10.1021/acs.jpca.6b06770
[44]	XIA X-R, XIONG G-X, MIAO Q, et al. Deactivation of NaCl/B₂O₃/Fe₂O₃ catalysts and their improvement for the oxidative coupling of methane[J]. Catal Lett,1995,31(2):183−195.
[45]	LEE S H, JUNG D W, KIM J B, et al. Effect of altervalent cation-doping on catalytic activity of neodymium sesquioxide for oxidative coupling of methane[J]. Appl Catal A: Gen,1997,164(1):159−169.
[46]	KELLER G E, BHASIN M M. Synthesis of ethylene via oxidative coupling of methane: I. Determination of active catalysts[J]. J Catal,1982,73(1):9−19. doi: 10.1016/0021-9517(82)90075-6
[47]	CHUNG E Y, WANG W K, NADGOUDA S G, et al. Catalytic oxygen carriers and process systems for oxidative coupling of methane using the chemical looping technology[J]. Ind Eng Chem Res,2016,55(50):12750−12764. doi: 10.1021/acs.iecr.6b03304
[48]	DRISCOLL D J, LUNSFORD J H. Gas-phase radical formation during the reactions of methane, ethane, ethylene, and propylene over selected oxide catalysts[J]. J Phys Chem,1985,89(21):4415−4418. doi: 10.1021/j100267a002
[49]	DONG M, HAN B, YE R, et al. Boosting the generation of key intermediate methyl radical (CH₃·) in OCM reaction on magnesium oxide catalysts by regulating the electronic state of the active site[J]. Mol Catal,2023,542:113125. doi: 10.1016/j.mcat.2023.113125
[50]	ORTIZ-BRAVO C A, CHAGAS C A, TONIOLO F S. Oxidative coupling of methane (OCM): An overview of the challenges and opportunities for developing new technologies[J]. J Nat Gas Sci Eng,2021,96:104254. doi: 10.1016/j.jngse.2021.104254
[51]	MARTIN G-A, MIRODATOS C. Evidence of carbene formation in oxidative coupling of methane over lithiumpromoted magnesium oxide[J]. J Chem Soc, Chem Commun,1987,(18):1393−1394.