Conventional porous materials as model platforms for smart gas detection: A theoretical evaluation guide

Urbiztondo, Miguel ; Tejedor, Rosa María (Universidad de Zaragoza) ; Pina, María Pilar (Universidad de Zaragoza) ; Hamad, Said

Resumen: The detection of chemical warfare agents and explosive compounds remains a critical challenge in the development of advanced gas sensors. This study presents a comprehensive computational analysis of Metal-Organic Frameworks (MOFs), focusing on their potential as selective and efficient sensing materials. Several MOFs, including ZIF-3, ZIF-6, ZIF-8, and ZIF-90, were evaluated for their adsorption properties and interactions with a diverse set of hazardous analytes under varying conditions. By exploring the influence of these interactions on sensor response, the study proposes innovative methodologies that leverage the inherent chemical properties of the materials. Building upon traditional gas sensing methods, an innovative threshold-based pairing approach is proposed. This method combines normalized signal analysis with material pairing techniques to improve analyte discrimination without the need for highly specific materials. This novel strategy provides a streamlined and efficient means of utilizing experimental data, opening new possibilities for the optimization and development of gas sensors.

Idioma: Inglés

DOI: 10.1016/j.jece.2025.119445

Año: 2025

Publicado en: Journal of Environmental Chemical Engineering 13, 6 (2025), 119445 [17 pp.]
ISSN: 2213-3437

Financiación: info:eu-repo/grantAgreement/ES/MICINN/PID2021-126132NB-I00
Financiación: info:eu-repo/grantAgreement/ES/UZ/CUD2025–13

Tipo y forma: Article (Published version)

Área (Departamento): Área Ingeniería Química (Dpto. Ing.Quím.Tecnol.Med.Amb.)
Área (Departamento): Área Química Orgánica (Dpto. Química Orgánica)