Adsorption Mechanism of Typical Gases Exhaled by Lung Cancer Patients on the Anatase TiO2 (101) Surface

Abstract

Considerable researches have proved that, to a great extent, high death rate of lung cancer is on account of its crypticity in the early stage, and detection of typical exhaled gases of possible patients has emerged as an effective and workable method to realize the prognosis of lung cancer. In this paper, the adsorption of the three typical exhaled components, namely, C6H6, C8H8, and C5H8, of lung cancer patients on the anatase TiO2 (101) surface was simulated based on the density functional theory method in order to recommend TiO2 nanotube arrays as sensing materials to fulfill this aim. Analysis based on adsorbing parameters, frontier molecular orbital theory, and density of states congruously implies that the anatase TiO2 (101) surface possesses certain sensitivity to these three gases, especially to C8H8 which possesses the best activity to be adsorbed on the proposed surface. Our experimental study showed great consensus with the theoretical calculations. Therefore, TiO2 nanotube arrays can be applied as proper gas-sensing material for the preparation of lung cancer prognosis sensors as a family device to realize the simple and convenient detection of lung cancer in our daily life.