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, C 6 H 6 , C 8 H 8 , and C 5 H 8 , of lung cancer patients on the anatase TiO 2 (101) surface was simulated based on the density functional theory method in order to recommend TiO 2 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 TiO 2 (101) surface possesses certain sensitivity to these three gases, especially to C 8 H 8 which possesses the best activity to be adsorbed on the proposed surface. Our experimental study showed great consensus with the theoretical calculations. Therefore, TiO 2 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.