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

Abstract Early diagnosis of inflammatory bowel disease (IBD) is crucial for effective treatment. It has been shown that IBD activity is significantly correlated with C 2 H 6 , C 3 H 8 , and C 5 H 12 in the breath, making gas testing a promising component of IBD diagnosis. In this paper, the doping process of Pt in three doped sites on the MoTe 2 surface is simulated and the doped process is verified based on first principles. The adsorption properties of Pt-MoTe 2 on C 2 H 6 , C 3 H 8 and C 5 H 12 are also probed by the adsorption energy and electron transfer. Furthermore, the bonding information between Pt-MoTe 2 and the adsorbed gas are qualitatively and quantitatively analyzed through the parameters of independent gradient model based on hirshfeld partition (IGMH), electron localization function (ELF), density of states (DOS) and work function. In addition, the sensing properties of Pt-MoTe 2 are evaluated in terms of sensitivity and recovery time. The results show that Pt can be stably doped at the TMo and the stability of Pt-MoTe 2 are corroborated by the phonon spectrum. The adsorption results show that the adsorption energy of Pt-MoTe 2 on C 5 H 12 is −0.684 eV, which is chemisorption. Furthermore, the results of IGMH, DOS and ELF all indicate that a stable chemical bond is formed between Pt-MoTe 2 and C 5 H 12 . The results of sensing characteristics show that the sensitivities and recovery times of Pt-MoTe 2 for the three gases are higher than 90% and lower than 1s, respectively which can meet the sensor requirements. In general, Pt-MoTe 2 has the potential to be applied in IBD detection.