Theoretical study of the luminescence-based sensing mechanisms for chemical sensors of type doped MOFs through Quantum Mechanics methods
Abstract
Chemical sensors have emerged as a highly effective alternative for monitoring hazardous and biologically significant species. Among the sensor materials studied to date, Metal-Organic Frameworks (MOFs) represent a particularly innovative class. Their hybrid nature, consisting of metal nodes (cations or clusters) and conjugated organic linkers, imparts exceptional chemical and physical properties, including remarkable photoluminescent behavior. These characteristics make MOFs a promising platform for advanced sensing applications. This research focuses on the computational and experimental investigation of luminescent MOFs doped with lanthanide ions or organic dyes, aiming to elucidate their mechanisms for detecting hazardous analytes such as VOCs and metal ions. Specifically, the project seeks to understand the luminescence activation and quenching processes upon interaction with target analytes. By addressing the current lack of rigorous theoretical and computational studies on the kinetic parameters and sensing mechanisms of MOF-based systems, this work aims to establish robust computational protocols for the rational design of next-generation chemical sensors. The study will employ Density Functional Theory (DFT) with hybrid functionals and def2-TZVP basis sets for molecular simulations, including ground- and excited-state geometry optimization and optical property analysis using time-dependent DFT (TD-DFT). Periodic DFT approaches will also be utilized to investigate the crystalline materials, with analyses of density of states (DOS) and related properties. Experimentally, the synthesis of MOFs will follow established protocols from the literature and Dr. Schott s lab. Ultimately, this work aims to advance the field of chemical sensing by providing the scientific community with a deeper understanding of the interaction mechanisms between doped MOFs and analytes. By uncovering the role of dopants in enhancing sensor performance, this study will contribute to the development of innovative, ratiometric chemical sensors and support efforts to address hazardous and biological species in space and other challenging environments.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 06, 2025
- Source ID
- FA86552518759
Entities
People
- Ivan Claudio Suazo Galdames
Organizations
- Air Force Office of Scientific Research
- Autonomous University of Chile
- United States Air Force