Modelling the active sites in vanadyl py
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D.J. Thompson; M.O. Fanning; B.K. Hodnett
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Article
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2003
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Elsevier Science
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English
⚖ 677 KB
The ability of the vanadyl pyrophosphate (1 0 0) surface to selectively activate n-butane in the slow step of paraffin oxyfunctionalisation was investigated. Quantum chemical calculations were performed on small cluster models for orthophosphate and pyrophosphate surface terminations. Electrostatic