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Persistent URL http://purl.org/net/epubs/work/35449
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Record Id 35449
Title QM/MM Modelling of the TS-1 Catalyst using HPCx
Abstract We report a series of computations on the active site in Ti-substituted zeolites, specifically TS-1. Hybrid QM/MM methods based on density functional calculations using the BB1K functional and a valence force field are used to study the processes of hydrolysis of Ti-O-Si linkages and 10 inversion of the TiO4 tetrahedra. The structural features of the resulting series of tetra- and tripodal Ti moieties are in good agreement with data from EXAFS studies. The suggestion is made that the tripodal species will dominate in hydrous conditions, and that this is likely to be the chemically active form. We have made extensive use of the massively parallel HPCx computer system for these investigations and outline some of the technical developments to the ChemShell software that 15 were needed to support the study.
Organisation CCLRC , CSE , CSE-CCG , CSE-HEC
Keywords Chemistry
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Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article J Mater Chem 16, no. 20 (2006): 1919-1926. doi:10.1039/b601089j 2006