Activity: Talk or presentation › Talk or presentation at a conference
Description
In this presentation, ab-initio density functional theory (DFT) calculations are showed as a method to investigate the electronic structure, adsorption energies, and structural parameters of the NU-1000 metal-organic framework (MOF) in the presence of phenyl phosphonic acid (PhPA) molecules adsorbed on its metallic nodes. Nuclear magnetic resonance (NMR) and X-ray photoelectron spectroscopy (XPS) spectra are also calculated. A comparison between the simulated and experimentally measured spectra establishes the reliability of the DFT calculations. This work, conducted as part of the PHOSPORE project, advances the understanding of MOFs and facilitates the tailored design of MOFs for a wide range of applications in catalysis and functional materials.