First-Principles Calculations of the Adsorption Property of C6H7N and C7H9N on Pd-doped TiO2 Anatase (1 0 1)

In this work, we proposed a novel Pd-doped TiO2 anatase (1 0 1), material as the gas sensing material to detect typical lung cancer volatile organic compounds: aniline (C6H7N) and o-toluidine (C7H9N). After analyse the adsorption structure, charge transfer, the density of states and band structure, it is found that Pd-TiO2 presents good gas sensing properties to C6H7N and C7H9N. The single doped Pd atom acts as the active site to interact with the gas molecules, which causes the electron redistribution and the change of conductivity of adsorption system. According to the different change characteristics of conductivity upon different gas molecules adsorption, Pd-TiO2 material can not only realize high gas sensitivity, but also realizes selectivity to C6H7N and C7H9N. The calculation results play a guiding role to prepare high-performance Pd-TiO2 material gas sensor in experiment.