Detection of Lung Cancer Biomarkers C 3 H 6 O, CH 2 O, and C 5 H 8 through Pd-, Pt-, and Ag-Doped BC 6 N Monolayers: A Density Functional Theory Study
Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Early detection of lung cancer remains a major clinical challenge, limited by the high cost, invasiveness, and insufficient sensitivity of current diagnostic methods. Exhaled volatile organic compounds (VOCs), such as acetone (C 3 H 6 O), formaldehyde (CH 2 O), and isoprene (C 5 H 8 ), have emerged as promising noninvasive biomarkers, with elevated concentrations observed in the breath of lung cancer patients. In this study, we employ density functional theory (DFT) to evaluate the sensing performance of pristine and transition-metal (TM)-doped (Pd, Pt, and Ag) BC 6 N monolayers toward these VOCs. TM doping was found to significantly enhance adsorption strength and sensing response compared to the pristine surface, with Pd-, Pt-, and Ag-doped BC 6 N exhibiting notably greater adsorption energies (−0.295 to −2.211 eV) than the pure monolayer (0.001 to −0.086 eV). Among the dopants, Ag–BC 6 N displays the most favorable sensing properties, including moderate adsorption energies (−0.295 to −0.535 eV), short adsorption distances (2.23–2.31 Å), and rapid recovery times (9.74 × 10 –4 to 9.84 × 10 –8 s), indicating superior reversibility relative to Pd and Pt. Band structure, charge transfer, and projected density of states (PDOS) analyses further reveal strong orbital hybridization and electronic modulation upon VOC adsorption. These findings establish Ag–BC 6 N, in particular, as a highly promising sensor for sensitive, scalable, and reusable detection of lung cancer biomarkers via breath analysis.
Source: ACS Omega
Authors: Charlotte Lai, Xuan Luo
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,935
OpenAlex ID: W4415504863