Structure and photo-induced charge transfer of pyridine molecules adsorbed on TiO2(110): A NEXAFS and core-hole-clock study

Abstract

The structure and photo-induced charge transfer time of pyridine molecules adsorbed on a rutile TiO2(110) surface have been studied by near-edge x-ray absorption fine structure (NEXAFS) spectroscopy, density functional theory (DFT) calculations and core-hole-clock (CHC) spectroscopy. Polarization dependence of NEXAFS spectra and geometrical optimization by the DFTcalculations revealed that the pyridine molecules are bound to the TiO2 surface with an upright configuration where the N atom binds to a surface Ti atom. The CHC results indicate that the charge transfer from the LUMO+2 orbital of pyridine with a Π* symmetry to the conduction band of TiO2 is quite fast, where the timescale is less than 3 fs. © The Electrochemical Society of Japan, All rights reserved.