MoTe2 modification strategy for the detection of volatile organic compounds in inflammatory bowel diseases: A first-principles study

Early diagnosis of inflammatory bowel disease (IBD) is the key to treating. It has been shown that IBD activity is significantly correlated with C2H6, C3H8, and C5H12 in the breath. Gas detection can be used as part of the diagnosis of IBD. In this paper, the doping process of Pt in three doped sites on the MoTe2 surface is simulated and the doped process is verified based on first principles. The adsorption properties and sensing properties of Pt-MoTe2 on C2H6, C3H8 and C5H12 are also probed based on the parameters of independent gradient model based on hirshfeld partition (IGMH), electron localization function (ELF), density of states (DOS) work function, sensitivity and recovery time. The results show that Pt can be stably doped at the TMo and the stability of Pt-MoTe2 are corroborated by the phonon spectrum. The adsorption results show that the adsorption energy of Pt-MoTe2 on C5H12 is -0.684 eV, which is chemisorption. And the results of IGMH, DOS and ELF corroborate it. The results of sensing characteristics show that the sensitivity and recovery time of Pt-MoTe2 for the three gases can meet the sensor requirements. In general, Pt-MoTe2 has the potential to be applied in IBD detection.