Document Type

Article

Publication Date

9-2026

Department

Department of Physics

Abstract

Cardiovascular disease is a leading cause of global mortality, driving the need for non-invasive early detection methods. Analysis of specific volatile organic compounds (VOCs) in exhaled breath, such as acetone, hexane, hexanal, isoprene, and pentane, offers a promising diagnostic pathway. However, the selective detection of these low-concentration VOC biomarkers remains a significant challenge. This study employs a combination of theoretical approaches, such as density functional theory (DFT), STM-based tunnelling model aligned with the Tersoff-Hamann approximation, and thermodynamic analysis via the Langmuir adsorption model, to assess the sensing capabilities of two-dimensional (2D) MBenes (Mo2B2Tx) monolayers toward the targeted VOCs. The results reveal that VOCs interact with the Mo2B2Tx (Tx = H, O, F) surface, exhibiting adsorption energies ranging from −0.18 eV to −1.00 eV, which vary with the VOC type and surface termination. This interaction alters the work function of Mo2B2Tx, with sensitivity values ranging from approximately 5% to over 25%. Considerable changes in the electronic properties of Mo2B2Tx are observed upon the adsorption of VOCs, which are studied through density of states, electrostatic potential, and work function analysis. Recovery times vary widely from 10−9 s to 102 s at 300 K, depending on adsorption strength and surface termination, with only weakly adsorbed species exhibiting ultrafast desorption. Thermodynamic analysis using Langmuir isotherms confirmed large surface coverage of the VOCs at parts-per-million (ppm) concentrations. STM-based I-V simulations show strong VOC in Mo2B2Tx, with acetone producing a clear tunnelling response, while hexane shows minimal interaction. Furthermore, the Mo2B2Tx, particularly Mo2B2F2, retained adequate adsorption for hexanal in the presence of interfering air gases (CO2, NO2, H2O) and in an aqueous medium, as studied through a solvation model, providing preliminary evidence of selectivity under selected interfering gases. The results establish Mo2B2Tx as a promising platform for developing high-performance nanosensors for the detection of specific VOCs related to cardiovascular disease.

Publisher's Statement

© 2026 The Authors. Published by Elsevier Ltd. Publisher’s version of record: 10.1016/j.mtchem.2026.103970

Publication Title

Materials Today Chemistry

Creative Commons License

Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.

Version

Publisher's PDF

Download

Share

COinS
 
 

To view the content in your browser, please download Adobe Reader or, alternately,
you may Download the file to your hard drive.

NOTE: The latest versions of Adobe Reader do not support viewing PDF files within Firefox on Mac OS and if you are using a modern (Intel) Mac, there is no official plugin for viewing PDF files within the browser window.