Aerobic oxidation of hydrocarbons in Mn-doped aluminophosphates: A computational perspective to understand mechanism and selectivity

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 468, Issue 2143, 2012, Pages 2053-2069

  Corà, Furio ^a   Gómez Hortigüela, Luis ^b   Catlow, C Richard A ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b INSTITUTO DE CATÁLISIS Y PETROLEOQUÍMICA   (Spain)

Author keywords

Alkanes; Catalysis; Modelling; Oxidation; Selectivity; Zeolites

Indexed keywords

CATALYSIS; CATALYST ACTIVITY; CATALYST SELECTIVITY; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ORGANIC COMPOUNDS; OXIDATION; PARAFFINS; ZEOLITES;

ACTIVE SITE; AEROBIC OXIDATIONS; AFI-STRUCTURE; ALUMINOPHOSPHATES; ATOMIC LEVELS; CATALYTIC REACTIONS; DENSITY FUNCTIONAL THEORY METHODS; HETEROGENEOUS CATALYST; HYBRID EXCHANGE; MICROPOROUS; MN IONS; MN-DOPED; MODELLING; NANO-POROUS; PERIODIC BOUNDARY CONDITIONS; STRUCTURAL ENVIRONMENT;

MANGANESE;

EID: 84862193953     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2012.0046     Document Type: Conference Paper

References (30)

1. Becke, A. D. 1993 Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652. (doi:10.1063/1.464913)
2. Catlow, C. R. A., French, S. A., Sokol, A. A. & Thomas, J. M. 2005 Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts. Phil. Trans. R. Soc. A 363, 913-936. (doi:10.1098/rsta.2004.1529) (Pubitemid 40864578)
3. Conception, P., Corma, A., Nieto, J. M. L. & Perez-Periente, J. 1996 Selective oxidation of hydrocarbons on V-and/or Co-containing aluminophosphates (MeAPO-5) using molecular oxygen. Appl. Catal. A-Gen. 143, 17-28. (doi:10.1016/0926-860X(96)00068-3) (Pubitemid 126392407)
4. Corà, F. & Catlow, C. R. A. 2001 Ionicity and framework stability of crystalline aluminophosphates. J. Phys. Chem. B 105, 10 278-10 281. (doi:10.1021/jp0107053) (Pubitemid 35338578)
5. Corà, F., Sankar, G., Catlow, C. R. A. & Thomas, J. M. 2002 Electronic state and three-dimensional structure of Mn(III) active sites in manganese-containing aluminophosphate molecular sieves catalysts for the oxyfunctionalisation of alkanes. Chem. Commun. 7, 734-735. (doi:10.1039/b110 017c) (Pubitemid 34309818)
6. Corà, F., Alfredsson, M., Mallia, G., Middlemiss, D. S., Mackrodt, W. C., Dovesi, R. & Orlando, R. 2004 The performance of hybrid density functionals in solid state chemistry. Struct. Bonding 113, 171-232. (doi:10.1007/b97944)
7. Dovesi, R. et al. 2009 CRYSTAL09 user's manual and documentation. Turin, Italy: University of Turin.
8. Dugal, M., Sankar, G., Raja, R. & Thomas, J. M. 2000 Designing a heterogeneous catalyst for the production of adipic acid by aerial oxidation of cyclohexane. Angew. Chem. Int. Ed. 39, 2310-2313. (doi:10.1002/1521- 3773(20000703)39:13<2310::AID-ANIE2310>3.0.CO;2-G) (Pubitemid 30482243)
9. Gómez-Hortigüela, L., Corà, F., Sankar, G., Zicovich-Wilson, C. M. & Catlow, C. R. A. 2010 Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons. Chem. Eur. J. 16, 13 638-13 645. (doi:10.1002/chem.201001876)
10. Gómez-Hortigüela, L., Corà, F. & Catlow, C. R. A. 2011a Aerobic oxidation of hydrocarbons catalysed by Mn-doped nanoporous aluminophosphates (I): preactivation of the Mn sites. ACS Catal. 1, 18-28. (doi:10.1021/cs100068t)
11. Gómez-Hortigüela, L., Corà, F. & Catlow, C. R. A. 2011b Aerobic oxidation of hydrocarbons catalysed by Mn-doped nanoporous aluminophosphates (II): hydroperoxide decomposition. ACS Catal. 1, 945-955. (doi:10.1021/cs2001169)
12. Gómez-Hortigüela, L., Corà, F. & Catlow, C. R. A. 2011c Aerobic oxidation of hydrocarbons catalysed by Mn-doped nanoporous aluminophosphates (III): propagation mechanism. ACS Catal. 1, 1487-1497. (doi:10.1021/cs200401f)
13. Gómez-Hortigüela, L., Corà, F. & Catlow, C. R. A. 2011d Aerobic oxidation of hydrocarbons catalysed by Mn-doped nanoporous aluminophosphates (IV): regeneration mechanism. ACS Catal. 1, 1475-1486. (doi:10.1021/cs200402b)
14. Gómez-Hortigüela, L., Corà, F. & Catlow, C. R. A. In press. Mechanism and energetics of secondary oxidation reactions in the aerobic oxidation of hydrocarbons catalysed by Mn-doped nanoporous aluminophosphates. J. Phys. Chem. C.
15. Hutchings, G. J. 2005 Heterogeneous asymmetric catalysts: strategies for achieving high enantioselection. Annu. Rev. Mater. Res. 35, 143-166. (doi:10.1146/annurev.matsci.35.100303. 122029) (Pubitemid 41310683)
16. Luna, F. J., Ukawa, S. E.,Wallau, M. & Schuchardt, U. 1997 Cyclohexane oxidation using transition metal-containing aluminophosphates (MAPO-VFI). J. Mol. Catal. A. Chem. 117, 405-411. (doi:10.1016/S1381-1169(96) 00271-3) (Pubitemid 27188545)
17. Modén, B., Oliviero, L., Dakka, J., Santiesteban, J. G. & Iglesia, E. 2004 Structural and functional characterisation of redox Mn and Co sites in AlPO materials and their role in alkane oxidation catalysis. J. Phys. Chem. B 108, 5552-5563. (doi:10.1021/jp037257e)
18. Modén, B., Zhan, B.-Z., Dakka, J., Santiesteban, J. G. & Iglesia, E. 2006 Kinetics and mechanism of cyclohexane oxidation on MnAPO-5 catalysts. J. Catal. 239, 390-401. (doi:10.1016/j.jcat. 2006.02.006)
19. Modén, B., Zhan, B.-Z., Dakka, J., Santiesteban, J. G. & Iglesia, E. 2007 Reactant selectivity and regiospecificity in the catalytic oxidation of alkanes on metal-substituted aluminophosphates. J. Phys. Chem. C 111, 1402-1411. (doi:10.1021/jp062869v) (Pubitemid 46347087)
20. Raja, R., Sankar, G. & Thomas, J. M. 1999a Powerful redox molecular sieve catalysts for the selective oxidation of cyclohexane in air. J. Am. Chem. Soc. 121, 11 926-11 927. (doi:10.1021/ja 9935052) (Pubitemid 30032789)
21. Raja, R., Sankar, G. & Thomas, J. M. 1999b New catalysts for the aerobic selective oxidation of hydrocarbons: Mn(III) and Co(III)-containing molecular sieves for the epoxidation of alkenes. Chem. Commun. 1999, 829-830. (doi:10.1039/a901127g) (Pubitemid 29216740)
22. Raja, R., Thomas, J. M. & Sankar, G. 1999c Baeyer-Villiger oxidations with a difference: molecular sieve redox catalysts for the low-temperature conversion of ketones to lactones. Chem. Commun. 30, 525-526. (doi:10.1002/chin.199926059) (Pubitemid 29141840)
23. Raja, R., Sankar, G. & Thomas, J. M. 2000 Designing a molecular sieve catalyst for the aerial oxidation of n-hexane to adipic acid. Angew. Chem. Int. Ed. 39, 2313-2316. (doi:10.1002/1521-3773(20000703)39:13<2313::AID- ANIE2313>3.0.CO;2-Z) (Pubitemid 30482244)
24. Thomas, J. M. 1988 Uniform heterogeneous catalysts-the role of solid-state chemistry in their development and design. Angew. Chem. Int. Ed. 27, 1673-1691. (doi:10.1002/anie.198816731)
25. Thomas, J. M. & Raja, R. 1998 A manganese-containing molecular sieve catalyst designed for the terminal oxidation of dodecane in air. Chem. Commun. 1998, 1841-1842. (doi:10.1039/ A803984D) (Pubitemid 128675818)
26. Thomas, J. M., Raja, R., Sankar, G. & Bell, R. G. 1999 Molecular-sieve catalysts for the selective oxidation of linear alkanes by molecular oxygen. Nature 398, 227-230. (doi:10.1038/18417) (Pubitemid 29142854)
27. Thomas, J. M., Raja, R. & Lewis, D. W. 2005 Single-site heterogeneous catalysts. Angew. Chem. Int. Ed. 44, 6456-6482. (doi:10.1002/anie.200462473) (Pubitemid 41502778)
28. Vanoppen, D. L., De Vos, D. E., Genet, M. J., Rouxhet, P. G. & Jacobs, P. A. 1995 Co-containing molecular sieves as catalysts for the low conversion autoxidation of pure cyclohexane. Angew. Chem. Int. Ed. 34, 560-563. (doi:10.1002/anie.199505601)
29. Zhan, B.-Z., Modén, B., Dakka, J., Santiesteban, J. G. & Iglesia, E. 2007 Catalytic oxidation of n-hexane on Mn-exchanged zeolites: turnover rates, regioselectivity and spatial constraints. J. Catal. 245, 316-325. (doi:10.1016/j.jcat.2006.10.019) (Pubitemid 46037684)
30. Zhou, L., Xu, J., Chen, C., Wang, F. & Li, X. 2008 Synthesis of Fe, Co and Mn substituted AlPO-5 molecular sieves and their catalytic activities in the selective oxidation of cyclohexane. J. Porous Mater. 15, 7-12. (doi:10.1007/s10934-006-9045-7) (Pubitemid 350281076)