జర్నల్ ఆఫ్ క్లినికల్ టాక్సికాలజీ
అందరికి ప్రవేశం

నైరూప్య

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

Yingang Gui, Qianqian Wan and Ling Luo

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 analyze 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.