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SUMMARY:Modelling synthesis and catalytic applications of doped AlPOs - Dr
  Furio Cora\, University College London
DTSTART:20110314T153000Z
DTEND:20110314T163000Z
UID:TALK29810@talks.cam.ac.uk
CONTACT:Sian Bunnage
DESCRIPTION:In this seminar\, I shall review a number of examples where in
 put and results from modelling have helped progressing our understanding o
 n microporous aluminophosphates (AlPOs)\, in particular when doped with re
 dox-active transition metal ions. The systems studied cover two main issue
 s:\n\n1) the study of structure direction in the synthesis of zeotypes\, u
 sing aromatic ammonium ions as structure-directing agents. Modelling here 
 has revealed an interesting self-assembly of the SDAs [1]\, confirmed expe
 rimentally\, and has been used predictively to design new SDAs that favour
  the formation of chiral SDA superstructures [2]. The solids synthesized w
 ith the computer-designed SDAs show enhanced catalytic behaviour [3]. The 
 modelling protocols to study structure direction have recently been extend
 ed to examine the competition between water and organic SDAs in the synthe
 sis of hydrophilic AlPO frameworks [4]\, and to examine the effect of the 
 SDAs on dopant siting in the framework of ferrierite [5].\n\n2) 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 cat
 alytic cycle\, complementing information from experimental work.\n\nThe st
 udy relies on a range of computational tools\, based on forcefield and ele
 ctronic structure\, static and dynamic simulations. I shall comment on the
  relative merits and drawbacks of the techniques\, and how to obtain the b
 est synergy among the computational tools now available to a computational
  solid-state scientist interested in porous materials.\n\n[1] L. Gomez-Hor
 tiguela\, F. Corà\, C.R.A. Catlow and J. Perez-Pariente\, J. Am. Chem. So
 c. 106 (2004) 12097.\n[2] L. Gomez-Hortiguela\, J. Perez-Pariente\, C.R.A.
  Catlow and F. Corà\, Phys. Chem. Chem. Phys. 8 (2006) 486.\n[3] L. Gomez
 -Hortiguela\, C. Marquez-Alvarez\, E. Sastre\, F. Corà and J. Perez-Parie
 nte\, Catal. Today 114 (2006) 174.\n[4] L. Gomez-Hortiguela\, J. Perez-Par
 iente\, F. Corà\, Chem. Eur. J.\, 15 (2009) 1478\n[5] L. Gomez-Hortiguela
 \, A.B. Pinar\, F. Corà\, J. Perez-Pariente\, Chem. Commun 46 (2010) 2073
 \n[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 (2
 003) 496\n[7] L. Gomez-Hortiguela\, F. Cora’\, G. Sankar\, C. Zicovich-W
 ilson and C.R.A. Catlow\, Chem Eur J 16 (2010) 13638\n[8] L. Gomez-Hortigu
 ela\, F. Cora’ and C.R.A. Catlow\, ACS Catal 1 (2011)  18.\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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