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Chemoresistive sensing of light alkanes with SnO2 nanocrystals: a DFT-based insight
Mauro Epifani1, J Daniel Prades, Elisabetta Comini
1Consiglio Nazionale delle Ricerche-Istituto per la Microeletronica ed I Microsistemi (CNR-IMM), via Monteroni c/o Campus Universitario, I-73100, Lecce, Italy. mauro.epifani@le.imm.cnr.it
Physical Chemistry Chemical Physics : PCCP
|May 8, 2009
Abstract:
Density functional theory (DFT) modelling of the alkane-SnO2 surface interaction correctly predicts the results of the chemoresistive alkane sensing tests, provided that the highly reduced nature of the SnO2 nanocrystal surface is properly inserted in the model.
