Morphology-Dependent Interaction between Tetraphenylporphyrins and a Metal Oxide Surface: Electronic Signature, Photo Physics, and Chemical Interaction

Description

Porphyrin-substrate hybrid systems are the building blocks in a series of materials, such as organic light-emitting diodes, chemical sensors, dye-sensitized solar cells and catalysts. Functional layers and 2D nanostructures on surfaces enable sensors, a dimensions. We simulate the photoemission spectra for relevant adsorption sites as a fingerprint with distinct site-related features in both valence and core-level regions of the electronic structure that are also observed in experiments on MgO(100) films on Ag(100) and thus aid the identification of sites. Effects of the formation of porphyrin films on the electronic and optical properties will be outlined for H 2 TPP and MgTPP. We also highlight the self-metalation of H2 TPP at morphology-related low-coordinated sites. Metalation is an important pathway for functionalization of porphyrin-based organic-inorganic structures. We address the self-metalation mechanism using ab initio molecular dynamics simulation at room temperature

Period	30 May 2024
Event title	Electro Chemical Society Meeting 2435
Event type	Conference
Location	United StatesShow on map