Sensitive Detection of Specific Volatile Organic Compounds by Functionalized Transition Metal Dichalcogenide Monolayers.

ABSTRACT: Timely detection of liver cirrhosis (LC) is critical for effective clinical management and improved patient outcomes. Among emerging diagnostic approaches, detection of volatile organic compounds (VOCs), related to LC, offers a noninvasive, rapid, and cost-effective alternative to conventional methods. In this work, we employed spin-polarized density functional theory (DFT) to systematically investigate the interaction of LC-related VOCs using transition-metal dichalcogenides (TMDs), specifically WX₂ monolayers (X = S, Se₂). Five VOCs, namely, 2-pentanone, dimethyl sulfide (DMS), isoprene, limonene, and methanol, were selected based on their experimental association with LC. To enhance the sensitivity and selectivity of TMDs, Mn and Fe atoms were used to dope the chal

SUBMITTER: Khan S 

PROVIDER: S-EPMC12392728 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature