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MoTe2 modification strategy for the detection of volatile organic compounds in inflammatory bowel diseases: a first-principles study
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MoTe2 modification strategy for the detection of volatile organic compounds in inflammatory bowel diseases: a first-principles study
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Journal Article
MoTe2 modification strategy for the detection of volatile organic compounds in inflammatory bowel diseases: a first-principles study
2025
Overview
Early diagnosis of inflammatory bowel disease (IBD) is crucial for effective treatment. It has been shown that IBD activity is significantly correlated with C2H6, C3H8, and C5H12 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 MoTe2 surface is simulated and the doped process is verified based on first principles. The adsorption properties of Pt-MoTe2 on C2H6, C3H8 and C5H12 are also probed by the adsorption energy and electron transfer. Furthermore, the bonding information between Pt-MoTe2 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-MoTe2 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-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. Furthermore, the results of IGMH, DOS and ELF all indicate that a stable chemical bond is formed between Pt-MoTe2 and C5H12. The results of sensing characteristics show that the sensitivities and recovery times of Pt-MoTe2 for the three gases are higher than 90% and lower than 1s, respectively which can meet the sensor requirements. In general, Pt-MoTe2 has the potential to be applied in IBD detection.
Publisher
IOP Publishing
Subject
