Abstract
The mechanism of the catalytic oxidation of methane on metal surfaces is increasingly used in different fields of chemical technology and process development. The practical desire to understand such a reaction mechanism stems from the long-held belief that a microscopic understanding may facilitate the design of more efficient chemical processes and catalysts. Density functional theory has been helpful in this regard and the pathways of the catalytic oxidation reaction have recently been determined, providing a clear indication as to how this reaction is likely to take place on metal surfaces. The state of research into the catalytic oxidation of methane on metal surfaces is critically reviewed, with emphasis on recent advances in the reaction mechanism from the quantum chemistry point of view. Special attention is given to the adsorption and activation of methane on a variety of metal surfaces. Mechanistic pathways and kinetics of the oxidation reaction are reviewed, and critical issues in the research on the oxidation mechanism are discussed. Isoelectronic adsorbates tend to go to similar sites to form transition states. The higher the valency of the adsorbate, the greater its tendency to access a transition state close to a high coordination site. Significant changes in reaction pathways could be induced by hydroxyl species. The importance of bimetallic catalysts for the catalytic oxidation reaction should not be underestimated. The current challenges to and opportunities for promoting the understanding of the oxidation mechanism are summarized, in hopes of facilitating progress in this emerging area. Potential topics of oncoming focus are finally highlighted.
Similar content being viewed by others
References
Michaelides A, Hu P (2000) Insight into microscopic reaction pathways in heterogeneous catalysis. J Am Chem Soc 12(40):9866–9867
Qi W, Ran J, Wang R, Du X, Shi J, Ran M (2016) Kinetic mechanism of effects of hydrogen addition on methane catalytic combustion over Pt(111) surface: a DFT study with cluster modeling. Comput Mater Sci 111:430–442
Trinchero A, Hellman A, Grönbeck H (2013) Methane oxidation over Pd and Pt studied by DFT and kinetic modeling. Surf Sci 616:206–213
Choudhary TV, Banerjee S, Choudhary VR (2002) Catalysts for combustion of methane and lower alkanes. Appl Catal A 234(1–2):1–23
Gao J, Zheng Y, Jehng J-M, Tang Y, Wachs IE, Podkolzin SG (2015) Identification of molybdenum oxide nanostructures on zeolites for natural gas conversion. Science 348(6235):686–690
Lunsford JH (2000) Catalytic conversion of methane to more useful chemicals and fuels: a challenge for the 21st century. Catal Today 63(2–4):165–174
Guo X, Fang G, Li G, Ma H, Fan H, Yu L, Ma C, Wu X, Deng D, Wei M, Tan D, Si R, Zhang S, Li J, Sun L, Tang Z, Pan X, Bao X (2014) Direct, nonoxidative conversion of methane to ethylene, aromatics, and hydrogen. Science 344(6184):616–619
Enger BC, Lødeng R, Holmen A (2008) A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts. Appl Catal A 346(1–2):1–27
Kunte A, Raghu AK, Kaisare NS (2018) A spiral microreactor for improved stability and performance for catalytic combustion of propane. Chem Eng Sci 187:87–97
Li Y-H, Hong J-R (2018) Performance assessment of catalytic combustion-driven thermophotovoltaic platinum tubular reactor. Appl Energy 211:843–853
Eriksson S, Wolf M, Schneider A, Mantzaras J, Raimondi F, Boutonnet M, Järås S (2006) Fuel-rich catalytic combustion of methane in zero emissions power generation processes. Catal Today 117(4):447–453
Basini L (2006) Fuel rich catalytic combustion: principles and technological developments in short contact time (SCT) catalytic processes. Catal Today 117(4):384–393
Schwiedernoch R, Tischer S, Deutschmann O, Warnatz J (2002) Experimental and numerical investigation of the ignition of methane combustion in a platinum-coated honeycomb monolith. Proc Combust Inst 29(1):1005–1011
Pizza G, Mantzaras J, Frouzakis CE (2010) Flame dynamics in catalytic and non-catalytic mesoscale microreactors. Catal Today 155(1–2):123–130
Mantzaras J (2006) Understanding and modeling of thermofluidic processes in catalytic combustion. Catal Today 117(4):394–406
Reinke M, Mantzaras J, Schaeren R, Bombach R, Inauen A, Schenker S (2004) High-pressure catalytic combustion of methane over platinum: in situ experiments and detailed numerical predictions. Combust Flame 136(1–2):217–240
Yan Y, Tang W, Zhang L, Pan W, Yang Z, Chen Y, Lin J (2014) Numerical simulation of the effect of hydrogen addition fraction on catalytic micro-combustion characteristics of methane-air. Int J Hydrog Energy 39(4):1864–1873
Pizza G, Mantzaras J, Frouzakis CE, Tomboulides AG, Boulouchos K (2009) Suppression of combustion instabilities of premixed hydrogen/air flames in microchannels using heterogeneous reactions. Proc Combust Inst 32(2):3051–3058
Karagiannidis S, Mantzaras J, Jackson G, Boulouchos K (2007) Hetero-/homogeneous combustion and stability maps in methane-fueled catalytic microreactors. Proc Combust Inst 31(2):3309–3317
Reinke M, Mantzaras J, Bombach R, Schenker S, Inauen A (2005) Gas phase chemistry in catalytic combustion of methane/air mixtures over platinum at pressures of 1 to 16 bar. Combust Flame 141(4):448–468
Wiswall JT, Li J, Wooldridge MS, Im HG (2011) Effects of platinum stagnation surface on the lean extinction limits of premixed methane/air flames at moderate surface temperatures. Combust Flame 158(1):139–145
Hsieh W-D, Lu J-H, Chen R-H, Lin T-H (2009) Deposit formation characteristics of gasoline spray in a stagnation-point flame. Combust Flame 156(10):1909–1916
Sui R, Mantzaras J (2016) Combustion stability and hetero-/homogeneous chemistry interactions for fuel-lean hydrogen/air mixtures in platinum-coated microchannels. Combust Flame 173:370–386
Sui R, Mantzaras J, Bombach R (2017) A comparative experimental and numerical investigation of the heterogeneous and homogeneous combustion characteristics of fuel-rich methane mixtures over rhodium and platinum. Proc Combust Inst 36(3):4313–4320
Schultze M, Mantzaras J, Grygier F, Bombach R (2015) Hetero-/homogeneous combustion of syngas mixtures over platinum at fuel-rich stoichiometries and pressures up to 14 bar. Proc Combust Inst 35(2):2223–2231
Wang T, Porosoff MD, Chen JG (2014) Effects of oxide supports on the water-gas shift reaction over PtNi bimetallic catalysts: activity and methanation inhibition. Catal Today 233:61–69
Montebelli A, Visconti CG, Groppi G, Tronconi E, Cristiani C, Ferreira C, Kohler S (2014) Methods for the catalytic activation of metallic structured substrates. Catal Sci Technol 4(9):2846–2870
Domínguez MI, Pérez A, Centeno MA, Odriozola JA (2014) Metallic structured catalysts: influence of the substrate on the catalytic activity. Appl Catal A 478:45–57
Kathiraser Y, Oemar U, Saw ET, Li Z, Kawi S (2015) Kinetic and mechanistic aspects for CO2 reforming of methane over Ni based catalysts. Chem Eng J 278:62–78
Pan M, Feng Z, Jiang L (2016) Reaction characteristics of methanol steam reforming inside mesh microchannel reactor. Int J Hydrog Energy 41(3):1441–1452
Cao C, Zhang N, Dang D, Cheng Y (2017) Numerical evaluation of a microchannel methane reformer used for miniaturized GTL: operating characteristics and greenhouse gases emission. Fuel Process Technol 167:78–91
Pan M, Wu Q, Jiang L, Zeng D (2015) Effect of microchannel structure on the reaction performance of methanol steam reforming. Appl Energy 154:416–427
García-Diéguez M, Finocchio E, Larrubia MÁ, Alemany LJ, Busca G (2010) Characterization of alumina-supported Pt, Ni and Pt–Ni alloy catalysts for the dry reforming of methane. J Catal 274(1):11–20
Chin Y-H, King DL, Roh H-S, Wang Y, Heald SM (2006) Structure and reactivity investigations on supported bimetallic Au–Ni catalysts used for hydrocarbon steam reforming. J Catal 244(2):153–162
Ahn J, Eastwood C, Sitzki L, Ronney PD (2005) Gas-phase and catalytic combustion in heat-recirculating burners. Proc Combust Inst 30(2):2463–2472
Di Benedetto A, Landi G, Di Sarli V, Barbato PS, Pirone R, Russo G (2012) Methane catalytic combustion under pressure. Catal Today 197(1):206–213
Li Y-H, Chen G-B, Hsu H-W, Chao Y-C (2010) Enhancement of methane combustion in microchannels: effects of catalyst segmentation and cavities. Chem Eng J 160(2):715–722
Persson K, Ersson A, Jansson K, Fierro JLG, Järås SG (2006) Influence of molar ratio on Pd–Pt catalysts for methane combustion. J Catal 243(1):14–24
Persson K, Ersson A, Jansson K, Iverlund N, Järås S (2005) Influence of co-metals on bimetallic palladium catalysts for methane combustion. J Catal 231(1):139–150
Juurlink LBF, Killelea DR, Utz AL (2009) State-resolved probes of methane dissociation dynamics. Prog Surf Sci 84(3–4):69–134
Xu X, Li Y, Qu B, Du L (2012) New insights into the two catalyst cycles of the Pt+-catalyzed oxidation of methane by oxygen: spin-orbit coupling, spin-inversion probabilities, and kinetic information. Comput Theor Chem 989:75–85
Stegelmann C, Andreasen A, Campbell CT (2009) Degree of rate control: how much the energies of intermediates and transition states control rates. J Am Chem Soc 131(23):8077–8082
Rioux RM, Marsh AL, Gaughan JS, Somorjai GA (2007) Oxidation and reforming reactions of CH4 on a stepped Pt(557) single crystal. Catal Today 123(1–4):265–275
Persson K, Pfefferle LD, Schwartz W, Ersson A, Järås SG (2007) Stability of palladium-based catalysts during catalytic combustion of methane: the influence of water. Appl Catal B 74(3–4):242–250
Zhang R, Li P, Xiao R, Liu N, Chen B (2016) Insight into the mechanism of catalytic combustion of acrylonitrile over Cu-doped perovskites by an experimental and theoretical study. Appl Catal B 196:142–154
Debnath T, Ash T, Ghosh A, Sarkar S, Das AK (2018) Exploration of unprecedented catalytic dehydrogenation mechanism of methylamine-water mixture in presence of Ru-pincer complex: a systematic DFT study. J Catal 363:164–182
Petrova NV, Yakovkin IN (2007) Mechanism of associative oxygen desorption from Pt(111) surface. Eur Phys J B 58(3):257–262
Creighan SC, Mukerji RJ, Bolina AS, Lewis DW, Brown WA (2003) The adsorption of CO on the stepped Pt{211} surface: a comparison of theory and experiment. Catal Lett 88(1–2):39–45
Orita H, Inada Y (2005) DFT investigation of CO adsorption on Pt(211) and Pt(311) surfaces from low to high coverage. J Phys Chem B 109(47):22469–22475
Psofogiannakis G, St-Amant A, Ternan M (2006) Methane oxidation mechanism on Pt(111): a cluster model DFT study. J Phys Chem B 110(48):24593–24605
Aghalayam P, Park YK, Fernandes N, Papavassiliou V, Mhadeshwar AB, Vlachos DG (2003) A C1 mechanism for methane oxidation on platinum. J Catal 213(1):23–38
Wang W, Zhu C, Cao Y (2010) DFT study on pathways of steam reforming of ethanol under cold plasma conditions for hydrogen generation. Int J Hydrog Energy 35(5):1951–1956
Wang S-G, Liao X-Y, Hu J, Cao D-B, Li Y-W, Wang J, Jiao H (2007) Kinetic aspect of CO2 reforming of CH4 on Ni(111): a density functional theory calculation. Surf Sci 601(5):1271–1284
Stamenkovic VR, Fowler B, Mun BS, Wang G, Ross PN, Lucas CA, Marković NM (2007) Improved oxygen reduction activity on Pt3Ni(111) via increased surface site availability. Science 315(5811):493–497
Dianat A, Seriani N, Ciacchi LC, Bobeth M, Cuniberti G (2014) DFT study of reaction processes of methane combustion on PdO(100). Chem Phys 443:53–60
Liao M-S, Zhang Q-E (1998) Dissociation of methane on different transition metals. J Mol Catal A Chem 136(2):185–194
Niu J, Ran J, Du X, Qi W, Zhang P, Yang L (2017) Effect of Pt addition on resistance to carbon formation of Ni catalysts in methane dehydrogenation over Ni–Pt bimetallic surfaces: a density functional theory study. Mol Catal 434:206–218
Burch R, Crittle DJ, Hayes MJ (1999) C–H bond activation in hydrocarbon oxidation on heterogeneous catalysts. Catal Today 47(1–4):229–234
Burch R, Urbano FJ, Loader PK (1995) Methane combustion over palladium catalysts: the effect of carbon dioxide and water on activity. Appl Catal A 123(1):173–184
Choudhary VR, Uphade BS, Pataskar SG (2002) Low temperature complete combustion of dilute methane over Mn-doped ZrO2 catalysts: factors influencing the reactivity of lattice oxygen and methane combustion activity of the catalyst. Appl Catal A 227(1–2):29–41
Luntz AC, Bethune DS (1989) Activation of methane dissociation on a Pt(111) surface. J Chem Phys 90(2):1274–1280
Liu S, Geng Z, Wang Y, Yan Y (2012) Density functional studies of thermal activation of methane by gas-phase [Pt(H)(OH)]+. Comput Theor Chem 980:32–36
Lv L, Wang YC, Wang Q, Liu HW (2010) Why is Pt +4 the least efficient cationic cluster in activating the C–H bond in methane? Two-state reaction computational investigation. J Phys Chem C 114(41):17610–17620
Balcells D, Clot E, Eisenstein O (2010) C–H bond activation in transition metal species from a computational perspective. Chem Rev 110(2):749–823
Bartczak WM, Stawowska J (2004) Interaction of dihydrogen with transition metal (Pd, Ni, Ag, Cu) clusters. Struct Chem 15(5):447–459
Zhang M, Yang K, Zhang X, Yu Y (2014) Effect of Ni(111) surface alloying by Pt on partial oxidation of methane to syngas: a DFT study. Surf Sci 630:236–243
Zhu H, Lu X, Guo W, Li L, Zhao L, Shan H (2012) Theoretical insight into the desulfurization of thiophene on Pt(110): a density functional investigation. J Mol Catal A Chem 363–364:18–25
Shin K, Kim DH, Yeo SC, Lee HM (2012) Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: a DFT study. Catal Today 185(1):94–98
Zhao Y, Li S, Sun Y (2013) Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces. Chin J Catal 34(5):911–922
Jacob T, Muller RP, Goddard WA (2003) Chemisorption of atomic oxygen on Pt(111) from DFT studies of Pt-clusters. J Phys Chem B 107(35):9465–9476
Kua J, Goddard WA (1998) Chemisorption of organics on platinum. 1. The interstitial electron model. J Phys Chem B 102(47):9481–9491
Cui Q, Musaev DG, Morokuma K (1998) Molecular orbital study of H2 and CH4 activation on small metal clusters. 2. Pd3 and Pt3. J Phys Chem A 102(31):6373–6384
Jacob T, Goddard WA (2005) Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies. J Phys Chem B 109(1):297–311
Chempath S, Bell AT (2007) A DFT study of the mechanism and kinetics of methane oxidation to formaldehyde occurring on silica-supported molybdena. J Catal 247(1):119–126
Roy G, Chattopadhyay AP (2017) Dissociation of methane on Ni4 cluster-A DFT study. Comput Theor Chem 1106:7–14
Polynskaya JG, Lebedev AV, Knizhnik AA, Sinitsa AS, Smirnov RV, Potapkin BV (2019) Influence of charge state and active site structure of tetrahedral copper and silver clusters on the methane activation. Comput Theor Chem 1147:51–61
Liu Y-Y, Geng Z-Y, Wang Y-C, Liu J-L, Hou X-F (2013) DFT studies for activation of C-H bond in methane by gas-phase Rh + n (n = 1–3). Comput Theor Chem 1015:52–63
Sun Q, Li Z, Du A, Chen J, Zhu Z, Smith SC (2012) Theoretical study of two states reactivity of methane activation on iron atom and iron dimer. Fuel 96:291–297
Sun Q, Li Z, Wang M, Du A, Smith SC (2012) Methane activation on Fe4 cluster: a density functional theory study. Chem Phys Lett 550:41–46
Viñes F, Lykhach Y, Staudt T, Lorenz MPA, Papp C, Steinrück H-P, Libuda J, Neyman KM, Görling A (2010) Methane activation by platinum: critical role of edge and corner sites of metal nanoparticles. Chem Eur J 16(22):6530–6539
Jiang Y, Chu W, Jiang C-F, Wang Y-H (2007) A DFT study of Pdn (n = 1–7) clusters and their interactions with CH4 molecule. Acta Phys Chim Sin 23(11):1723–1727
Ciobica IM, van Santen RA (2002) A DFT study of CHx chemisorption and transition states for C-H activation on the Ru(1120) surface. J Phys Chem B 106(24):6200–6205
Ciobîcǎ IM, Frechard F, van Santen RA, Kleyn AW, Hafner J (2000) A DFT study of transition states for C–H activation on the Ru(0001) surface. J Phys Chem B 104(14):3364–3369
Yang M-L, Zhu Y-A, Fan C, Sui Z-J, Chen D, Zhou X-G (2010) Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111). J Mol Catal A Chem 321(1–2):42–49
Wang J, Wang G-C (2018) Promotion effect of methane activation on Cu(111) by the surface-active oxygen species: a combination of DFT and ReaxFF study. J Phys Chem C 122(30):17338–17346
Jiang Z, Wu Z, Fang T, Yi C (2019) Enhancement C-H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: a DFT study. Chem Phys Lett 715:323–329
Wang S-G, Cao D-B, Li Y-W, Wang J, Jiao H (2006) CH4 dissociation on Ni surfaces: density functional theory study. Surf Sci 600(16):3226–3234
Anghel AT, Jenkins SJ, Wales DJ, King DA (2006) Theory of C2Hx species on Pt{110}(1 × 2): structure, stability, and thermal chemistry. J Phys Chem B 110(9):4147–4156
Li K, Zhou Z, Wang Y, Wu Z (2013) A theoretical study of CH4 dissociation on NiPd(111) surface. Surf Sci 612:63–68
Han D, Nave S, Jackson B (2013) Dissociative chemisorption of methane on Pt(110)-(1 × 2): effects of lattice motion on reactions at step edges. J Phys Chem A 117(36):8651–8659
Lv C-Q, Ling K-C, Wang G-C (2009) Methane combustion on Pd-based model catalysts: Structure sensitive or insensitive? J Chem Phys 131(14):144704
Paul J-F, Sautet P (1994) Influence of the surface atom metallic coordination in the adsorption of ethylene on a platinum surface: a theoretical study. J Phys Chem 98(42):10906–10912
Delbecq F, Sautet P (1993) Low-temperature adsorption of formaldehyde on a platinum (111) surface. A theoretical study. Langmuir 9(1):197–207
van Duijneveldt JS, Frenkel D (1992) Computer simulation study of free energy barriers in crystal nucleation. J Chem Phys 96(6):4655–4668
Zhang R, Song L, Wang Y (2012) Insight into the adsorption and dissociation of CH4 on Pt(h k l) surfaces: a theoretical study. Appl Surf Sci 258(18):7154–7160
Wang B, Song L, Zhang R (2012) The dehydrogenation of CH4 on Rh(111), Rh(110) and Rh(100) surfaces: a density functional theory study. Appl Surf Sci 258(8):3714–3722
Li J, Croiset E, Ricardez-Sandoval L (2014) Effect of carbon on the Ni catalyzed methane cracking reaction: a DFT study. Appl Surf Sci 311:435–442
Trimm DL (1983) Catalytic combustion (review). Appl Catal 7(3):249–282
Ciuparu D, Lyubovsky MR, Altman E, Pfefferle LD, Datye A (2002) Catalytic combustion of methane over palladium-based catalysts. Catal Rev Sci Eng 44(4):593–649
Arai H, Yamada T, Eguchi K, Seiyama T (1986) Catalytic combustion of methane over various perovskite-type oxides. Appl Catal 26:265–276
Lee JH, Trimm DL (1995) Catalytic combustion of methane. Fuel Process Technol 42(2–3):339–359
Hu W, Li G, Chen J, Huang F, Gong M, Zhong L, Chen Y (2017) Enhancement of activity and hydrothermal stability of Pd/ZrO2-Al2O3 doped by Mg for methane combustion under lean conditions. Fuel 194:368–374
Zou X, Rui Z, Song S, Ji H (2016) Enhanced methane combustion performance over NiAl2O4-interface-promoted Pd/γ-Al2O3. J Catal 338:192–201
García-Diéguez M, Iglesia E (2013) Structure sensitivity via decoration of low-coordination exposed metal atoms: CO oxidation catalysis on Pt clusters. J Catal 301:198–209
Ates A, Pfeifer P, Görke O (2013) Thin-film catalytic coating of a microreactor for preferential CO oxidation over Pt catalysts. Chem Ing Tech 85(5):664–672
Menning CA, Chen JG (2010) Regenerating Pt–3d–Pt model electrocatalysts through oxidation-reduction cycles monitored at atmospheric pressure. J Power Sources 195(10):3140–3144
DeWitt KM, Valadez L, Abbott HL, Kolasinski KW, Harrison I (2006) Using effusive molecular beams and microcanonical unimolecular rate theory to characterize CH4 dissociation on Pt(111). J Phys Chem B 110(13):6705–6713
Jiang Z, Li L, Xu J, Fang T (2013) Density functional periodic study of the dehydrogenation of methane on Pd(111) surface. Appl Surf Sci 286:115–120
Jia Q, Segre CU, Ramaker D, Caldwell K, Trahan M, Mukerjee S (2013) Structure-property-activity correlations of Pt-bimetallic nanoparticles: a theoretical study. Electrochim Acta 88:604–613
Moussounda PS, Haroun MF, Rakotovelo G, Légaré P (2007) A theoretical study of CH4 dissociation on Pt(100) surface. Surf Sci 601(18):3697–3701
Yu W, Porosoff MD, Chen JG (2012) Review of Pt-based bimetallic catalysis: from model surfaces to supported catalysts. Chem Rev 112(11):5780–5817
Yang J, Miao J, Li X, Xu W (2012) Density functional theory studies on the mechanism of activation of methane by homonuclear bimetallic Ni–Ni. Comput Theor Chem 996:117–124
Wang R, Ran J, Qi W, Niu J, Du X (2015) A comparison of methane activation on catalysts Pt2 and PtNi. Comput Theor Chem 1073:94–101
Liu H, Yan R, Zhang R, Wang B, Xie K (2011) A DFT theoretical study of CH4 dissociation on gold-alloyed Ni(111) surface. J Nat Gas Chem 20(6):611–617
Chen JG, Menning CA, Zellner MB (2008) Monolayer bimetallic surfaces: experimental and theoretical studies of trends in electronic and chemical properties. Surf Sci Rep 63(5):201–254
Salciccioli M, Stamatakis M, Caratzoulas S, Vlachos DG (2011) A review of multiscale modeling of metal-catalyzed reactions: mechanism development for complexity and emergent behavior. Chem Eng Sci 66(19):4319–4355
Zhao F, Liu C, Wang P, Huang S, Tian H (2013) First-principles investigations of the structural, electronic, and magnetic properties of Pt13-nNin clusters. J Alloys Compd 577:669–676
Xu Y, Ruban AV, Mavrikakis M (2004) Adsorption and dissociation of O2 on Pt–Co and Pt–Fe alloys. J Am Chem Soc 126(14):4717–4725
Ferrin P, Kandoi S, Nilekar AU, Mavrikakis M (2012) Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: a DFT study. Surf Sci 606(7–8):679–689
Qi XQ, Wei ZD, Li L, Ji MB, Li LL, Zhang Q, Xia MR, Chen SG, Yang LJ (2012) DFT study on interaction of hydrogen with Pd(111). Comput Theor Chem 979:96–101
Menning CA, Hwu HH, Chen JG (2006) Experimental and theoretical investigation of the stability of Pt-3d-Pt(111) bimetallic surfaces under oxygen environment. J Phys Chem B 110(31):15471–15477
Liu X, Tian D, Meng C (2012) DFT study on stability and structure of bimetallic AumPdn (N = 38, 55, 79, N = m + n, m / n ≈ 2:1 and 5:1) clusters. Comput Theor Chem 999:246–250
Zhang J, Jin H, Sullivan MB, Lim FCH, Wu P (2009) Study of Pd–Au bimetallic catalysts for CO oxidation reaction by DFT calculations. Phys Chem Chem Phys 11(9):1441–1446
Yang Z, Wang J, Yu X (2010) The adsorption, diffusion and dissociation of O2 on Pt-skin Pt3Ni(111): a density functional theory study. Chem Phys Lett 499(1–3):83–88
Lian X, Guo W, Liu F, Yang Y, Xiao P, Zhang Y, Tian WQ (2015) DFT studies on Pt3M (M = Pt, Ni, Mo, Ru, Pd, Rh) clusters for CO oxidation. Comput Mater Sci 96(Part A):237–245
Guo W, Tian WQ, Lian X, Liu F, Zhou M, Xiao P, Zhang Y (2014) A comparison of the dominant pathways for the methanol dehydrogenation to CO on Pt7 and Pt7-xNix (x = 1, 2, 3) bimetallic clusters: a DFT study. Comput Theor Chem 1032:73–83
Liu H, Wang B, Fan M, Henson N, Zhang Y, Towler BF, Harris HG (2013) Study on carbon deposition associated with catalytic CH4 reforming by using density functional theory. Fuel 113:712–718
Wang S-G, Cao D-B, Li Y-W, Wang J, Jiao H (2009) Reactivity of surface OH in CH4 reforming reactions on Ni(111): a density functional theory calculation. Surf Sci 603(16):2600–2606
Zhu Y-A, Chen D, Zhou X-G, Yuan W-K (2009) DFT studies of dry reforming of methane on Ni catalyst. Catal Today 148(3–4):260–267
Zhu Y-A, Chen D, Zhou X-G, Yuan W-K (2003) Progress in research of the catalysts for high temperature combustion of methane. Prog Chem 15(3):242–248
Zi X, Liu L, Xue B, Dai H, He H (2011) The durability of alumina supported Pd catalysts for the combustion of methane in the presence of SO2. Catal Today 175(1):223–230
Deshmukh SR, Vlachos DG (2007) A reduced mechanism for methane and one-step rate expressions for fuel-lean catalytic combustion of small alkanes on noble metals. Combust Flame 149(4):366–383
Oh SH, Mitchell PJ, Siewert RM (1992) Methane oxidation over noble metal catalysts as related to controlling natural gas vehicle exhaust emissions. ACS Symp Ser 495:12–25
Niu J, Ran J, Wang R, Du X (2015) Mechanism of methylene oxidation on Pt catalysts: a DFT study. Comput Theor Chem 1067:40–47
Ersson A, Persson K, Adu IK, Järås SG (2006) A comparison between hexaaluminates and perovskites for catalytic combustion applications. Catal Today 112(1–4):157–160
Cimino S, Lisi L, Pirone R, Russo G, Turco M (2000) Methane combustion on perovskites-based structured catalysts. Catal Today 59(1–2):19–31
Jodłowski PJ, Jędrzejczyk RJ, Chlebda D, Gierada M, Łojewska J (2017) In situ spectroscopic studies of methane catalytic combustion over Co, Ce, and Pd mixed oxides deposited on a steel surface. J Catal 350:1–12
Arya M, Mirzaei AA, Davarpanah AM, Barakati SM, Atashi H, Mohsenzadeh A, Bolton K (2018) DFT studies of hydrocarbon combustion on metal surfaces. J Mol Model 24(2):47
Acknowledgements
This work was supported by the National Natural Science Foundation of China (Nos. 51506048, 51276207, U1504217, and 50876118).
Author information
Authors and Affiliations
Corresponding authors
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Wang, R., Chen, J., Zhao, W. et al. Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review. Theor Chem Acc 138, 38 (2019). https://doi.org/10.1007/s00214-019-2427-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00214-019-2427-0