Extended Data Fig. 5: Numerical calculation for the interaction of gaseous species (O2 and H2) with organic semiconductors and the surface of the platinum electrode.
From: A robust organic hydrogen sensor for distributed monitoring applications
a, b, Electronic DOS (in arbitrary units) for the pristine C16-IDTBT (a), and P3HT (b) polymer chain (grey shaded) and for the O2-physisorbed configuration (green, purple line) shown as an inset (C: grey, H: white, S: sulfur, H: white atoms, N: blue atoms). The energy of the highest occupied state is set equal to zero. The O2-induced peaks above zero (that is, above the valence band maximum) confirm that physisorbed O2 molecules can act as acceptors for the C16-IDTBT and P3HT polymer. c, d, Dissociation of an oxygen molecule on a Pt-(111) surface (c) to a pair of O adatoms on the surface (d) (Pt: grey, O: red atoms). ΔΕ and Ea are the reaction energy and reaction barriers, respectively. The barrier is small enough to activate the process at RT and produce atomic O species on the surface. e, f, Reaction between two H adatoms with an O adatom on a Pt-(111) surface (e) and formation of an H2O molecule (f) (Pt: grey, O: red atoms). ΔΕ and Ea are the reaction energy and reaction barriers, respectively. The barrier is small enough to activate the process at RT and eliminate O species from the surface.
