ACS Omega, Journal Year: 2025, Volume and Issue: unknown
Published: March 25, 2025
The analysis of volatile organic compounds (VOCs) in exhaled breath has emerged as a rapid method for diagnosing lung diseases. current study focuses on the computational design bimetallic biosensors that can detect VOC biomarkers. We performed density functional theory (DFT) calculations to investigate adsorption acetone cancer biomarker versus interfering air molecules (N2, CO2, and H2O) Fe2N5P dual-atomic site embedded C60 fullerene (Fe2N5P/C60). Despite impressive performance Fe2N5P/C60, subsequently, we shifted dual-doped achieved improved detecting performance. In this respect, bimetal sensors, namely, FeCoN5P/C60, FeNiN5P/C60, FeCuN5P/C60, FeZnN5P/C60, are designed their bifunctional toward gas molecule. Our results revealed superior synergistic effect is obtained FeCuN5P/C60-codoped system. findings also indicate an increase energy FeCuN5P/C60 sensor when exposed molecules. calculated work function values acetone/nanocage complexes all sensors sensitive Furthermore, recovery time determines relatively fast Fe2N5P-based biosensors.
Language: Английский