Chemoresistive sensing of light alkanes with SnO2 nanocrystals: a DFT-based insight.
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.
Epifani
Mauro
M
Consiglio 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
Prades
J Daniel
JD
Comini
Elisabetta
E
Cirera
Albert
A
Siciliano
Pietro
P
Faglia
Guido
G
Morante
Joan R
JR