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Modelling synthesis and catalytic applications of doped AlPOs

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Inorganic/Theoretical Joint Seminar

In this seminar, I shall review a number of examples where input and results from modelling have helped progressing our understanding on microporous aluminophosphates (AlPOs), in particular when doped with redox-active transition metal ions. The systems studied cover two main issues:

1) the study of structure direction in the synthesis of zeotypes, using aromatic ammonium ions as structure-directing agents. Modelling here has revealed an interesting self-assembly of the SDAs [1], confirmed experimentally, and has been used predictively to design new SDAs that favour the formation of chiral SDA superstructures [2]. The solids synthesized with the computer-designed SDAs show enhanced catalytic behaviour [3]. The modelling protocols to study structure direction have recently been extended to examine the competition between water and organic SDAs in the synthesis of hydrophilic AlPO frameworks [4], and to examine the effect of the SDAs on dopant siting in the framework of ferrierite [5].

2) The defect chemistry of doped frameworks and its effect on heterogeneous catalysis [6]. A reaction we are currently investigating is the activation of alkanes to selective oxidation in transition-metal doped Me-AlPO materials [7,8]; here modelling has been successfully employed to determine the full catalytic cycle, complementing information from experimental work.

The study relies on a range of computational tools, based on forcefield and electronic structure, static and dynamic simulations. I shall comment on the relative merits and drawbacks of the techniques, and how to obtain the best synergy among the computational tools now available to a computational solid-state scientist interested in porous materials.

[1] L. Gomez-Hortiguela, F. Corà, C.R.A. Catlow and J. Perez-Pariente, J. Am. Chem. Soc. 106 (2004) 12097. [2] L. Gomez-Hortiguela, J. Perez-Pariente, C.R.A. Catlow and F. Corà, Phys. Chem. Chem. Phys. 8 (2006) 486. [3] L. Gomez-Hortiguela, C. Marquez-Alvarez, E. Sastre, F. Corà and J. Perez-Pariente, Catal. Today 114 (2006) 174. [4] L. Gomez-Hortiguela, J. Perez-Pariente, F. Corà, Chem. Eur. J., 15 (2009) 1478 [5] L. Gomez-Hortiguela, A.B. Pinar, F. Corà, J. Perez-Pariente, Chem. Commun 46 (2010) 2073 [6] F. Corà, M. Alfredsson, C.M. Barker, R.G. Bell, M. Foster, I. Saadoune, A. Simperler, and C.R.A. Catlow, J. Sol. State Chem., 176 (2003) 496 [7] L. Gomez-Hortiguela, F. Cora’, G. Sankar, C. Zicovich-Wilson and C.R.A. Catlow, Chem Eur J 16 (2010) 13638 [8] L. Gomez-Hortiguela, F. Cora’ and C.R.A. Catlow, ACS Catal 1 (2011) 18.

This talk is part of the Inorganic Chemistry series.

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