Understanding complete oxidation of methane on spinel oxides at a molecular level

Nature Communications

Volumn 6, Issue , 2015, Pages

  Tao, Franklin Feng ^a,b   Shan, Jun Jun ^a,b   Nguyen, Luan ^a,b   Wang, Ziyun ^c   Zhang, Shiran ^a,b   Zhang, Li ^d   Wu, Zili ^d   Huang, Weixin ^a,b   Zeng, Shibi ^a,b   Hu, P ^c  

^a University of Kansas   (United States)

^b UNIVERSITY OF KANSAS   (United States)

^c QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CATION; COBALT; FORMIC ACID; METHANE; NATURAL GAS; NICKEL; OXIDE; OXYGEN; SPINEL OXIDE; UNCLASSIFIED DRUG;

BIOTRANSFORMATION; CATALYSIS; CATALYST; COST-BENEFIT ANALYSIS; HYDROGEN; METHANE; MOLECULAR ANALYSIS; OXIDATION; OXIDE; OXYGEN;

ARTICLE; CATALYSIS; DEHYDROGENATION; LOW TEMPERATURE; OXIDATION; OXIDATIVE DEHYDROGENATION; SIMULATION;

EID: 84938575754     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms8798     Document Type: Article

References (48)

1. Zarur, A. J. & Ying, J. Y. Reverse microemulsion synthesis of nanostructured complex oxides for catalytic combustion. Nature 403, 65-67 (2000).
2. 3. Science 337, 713-717 (2012).
3. Farrauto, R. J. Low-temperature oxidation of methane. Science 337, 659-660 (2012).
4. Andrushkevich, T. V., Boreskov, G. K., Popovskii, V., Muzikantov, V., Kimhai, O. & Sazonov, V. Kinet. Katal 9, 595 (1968).
5. Andrushkevich, T. V., , Boreskov, G. K., Popovskii, V., Pliasova, L., Karakchiev, L. & Ostankovitch, A. Kinet. Katal 9, 1244 (1968).
6. Papadato, K & Shelstad, K. A. Catalyst screening using a stone DTA apparatus .1. oxidation of toluene over cobalt-metal-oxide catalysts. J. Catal. 28, 116-123 (1973).
7. Baussart, H., Delobel, R., Lebras, M. & Leroy, J. M. Oxidation of propene on mixed oxides of copper and cobalt. J. Chem. Soc. Farad. T I 75, 1337-1345 (1979).
8. Prasad, R., Sony & Singh, P. Low temperature complete combustion of a lean mixture of LPG emissions over cobaltite catalysts. Catal. Sci. Technol. 3, 3223-3233 (2013).
9. Gelin, P. & Primet, M. Complete oxidation of methane at low temperature over noble metal based catalysts: a review. Appl. Catalys. B Environ. 39, 1-37 (2002).
10. Samsa, M. E. Potential for Compressed Natural Gas Vehicles in Centrally-Fueled Automobile, Truck and Bus Fleet Applications (Gas Research Institute, Chicago, IL, 1991).
11. Gelin, P., Urfels, L., Primet, M. & Tena, E. Complete oxidation of methane at low temperature over Pt and Pd catalysts for the abatement of lean-burn natural gas fuelled vehicles emissions: influence of water and sulphur containing compounds. Catalys. Today 83, 45-57 (2003).
12. Honkanen, M. et al. Structural characteristics of natural-gas-vehicle-aged oxidation catalyst. Top. Catal. 56, 576-585 (2013).
13. Lampert, J. K., Kazi, M. S. & Farrauto, R. J. Palladium catalyst performance for methane emissions abatement from lean burn natural gas vehicles. Appl. Catal. B Environ. 14, 211-223 (1997).
14. Chin, Y.-H., Buda, C., Neurock, M. & Iglesia, E. Consequences of metal-oxide interconversion for C-H bond activation during CH4 reactions on Pd catalysts. J. Am. Chem. Soc. 135, 15425-15442 (2013).
15. 4, and PtmCom '/CoO1-x Nanorod Catalysts. J. Am. Chem. Soc. 135, 8283-8293 (2013).
16. Henrich, V. E., & Cox, P. A. The Surface Science of Metal Oxides (Cambridge Univ. Press, 1994).
17. 4(110) in catalytic CO oxidation. Phys. Chem. Chem. Phys. 13, 978-984 (2011).
18. 4 nanorods. Nature 458, 746-749 (2009).
19. 4 Nanorods in Reduction of NO with H2. ACS Catalys. 3, 1011-1019 (2013).
20. Tao, F. Design of an in-house ambient pressure AP-XPS using a bench-top X-ray source and the surface chemistry of ceria under reaction conditions. Chem. Commun. 48, 3812-3814 (2012).
21. Klissurski, D. G. & Uzunova, E. L. A comparative-study of the thermal-stability of nickel, copper and zinc spinel cobaltites. Thermochim. Acta 189, 143-149 (1991).
22. Tao, F. et al. Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles. Science 322, 932-934 (2008).
23. Zhang, S. R. et al. Restructuring transition metal oxide nanorods for 100% selectivity in reduction of nitric oxide with carbon monoxide. Nano Letters 13, 3310-3314 (2013).
24. 2 nanorods in selective reduction of NO and N2O with CO. J. Phys. Chem. 117, 8329-8335 (2013).
25. Mudiyanselage, K. et al. Importance of the metal-oxide interface in catalysis: in situ studies of the water-gas shift reaction by ambient-pressure X-ray photoelectron spectroscopy. Angew. Chem. Int. Ed. Engl 52, 5101-5105 (2013).
26. 3 on Au(111) studied with in situ X-ray photoelectron spectroscopy. J. Phys. Chem. C 114, 22619-22623 (2010).
27. 2 and H2O. Langmuir 24, 9474-9478 (2008).
28. Wang, W., Su, C., Wu, Y. Z., Ran, R. & Shao, Z. P. Progress in solid oxide fuel cells with nickel-based anodes operating on methane and related fuels. Chem. Rev. 113, 8104-8151 (2013).
29. 4 and its morphological chemistry for CO oxidation at low temperature. J. Catal. 296, 110-119 (2012).
30. Wang, Z., Cao, X. M., Zhu, J. & Hu, P. Activity and coke formation of nickel and nickel carbide in dry reforming: a deactivation scheme from density functional theory. J. Catal. 311, 469-480 (2014).
31. Zhang, C. J. & Hu, P. Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations. J. Chem. Phys. 116, 322-327 (2002).
32. Inderwildi, O. R., Jenkins, S. J. & King, D. A. Mechanistic studies of hydrocarbon combustion and synthesis on noble metals. Angew. Chem. Int. Ed. 47, 5253-5255 (2008).
33. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558-561 (1993).
34. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J. & Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide:An LSDA+U study. Phys. Rev. B 57, 1505-1509 (1998).
35. Tao, F. et al. Break-up of stepped platinum catalyst surfaces by high CO coverage. Science 327, 850-853 (2010).
36. Tao, F. & Salmeron, M. In situ studies of chemistry and structure of materials in reactive environments. Science 331, 171-174 (2011).
37. Zhang, S. et al. In-Situ Studies of Nanocatalysis. Acc. Chem. Res. 46, 1731-1739 (2013).
38. Zhu, Y. et al. In situ surface chemistries and catalytic performances of ceria doped with palladium, platinum, and rhodium in methane partial oxidation for the production of syngas. ACS Catal. 3, 2627-2639 (2013).
39. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
40. Kresse, G. & Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mster. Sci. 6, 15-50 (1996).
41. Kresse, G. & Hafner, J. Ab-initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251-14269 (1994).
42. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
43. 4. Catal. Commun. 45, 83-90 (2014).
44. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758-1775 (1999).
45. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
46. Michaelides, A. et al. Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. J. Am. Chem. Soc. 125, 3704-3705 (2003).
47. Liu, Z. P. & Hu, P. General rules for predicting where a catalytic reaction should occur on metal surfaces: A density functional theory study of C-H and C-O bond breaking/making on flat, stepped, and kinked metal surfaces. J. Am. Chem. Soc. 125, 1958-1967 (2003).
48. Alavi, A., Hu, P. J., Deutsch, T., Silvestrelli, P. L. & Hutter, J. CO oxidation on Pt(111): An ab initio density functional theory study. Phys. Rev. Lett. 80, 3650-3653 (1998).