Theoretical Analysis of Gas Adsorption on PdO-Graphene for Sensor Applications

Theoretical Analysis of Gas Adsorption on PdO-Graphene for Sensor Applications presents a comprehensive computational exploration of palladium oxide-graphene (PdO-G) composites as next-generation materials for toxic gas detection. Using density functional theory (DFT), this book uncovers how atomic-level interactions between PdO-modified graphene and hazardous gases-CO, NO, NO₂, Cl₂, and H₂S-govern sensitivity, selectivity, and electronic response in gas sensors. Through detailed examinations of adsorption energies, charge transfer, HOMO-LUMO transitions, total density of states, and non-covalent interaction maps, the study demonstrates how PdO incorporation transforms the reactivity of pristine graphene. Strong chemisorption with gases such as CO and NO₂ reveals the composite's potential for high-performance sensing, while comparative analyses against pristine graphene and Pd-doped graphene highlight the superior stability and electronic tunability of the PdO-G system. The text guides readers from foundational gas-sensor concepts and graphene physics to advanced quantum-mechanical modelling, offering clear explanations of structural distortion, electronic modification, and recovery kinetics. The findings emphasize PdO-graphene's exceptional promise-particularly for NO₂ detection-while providing critical insights into adsorption mechanisms, sensor performance metrics, and pathways for optimizing nanomaterial-based sensors. Designed for researchers, postgraduate students, and professionals in nanotechnology, materials science, physics, and environmental sensing, this volume bridges theory and application. It serves as both a reference and a roadmap for developing smarter, more selective, and more reliable gas-sensing technologies capable of addressing urgent industrial and environmental challenges.