Browsing by Subject "DFT calculations"
Now showing items 1-2 of 2
-
Insights into the oxygen vacancy filling mechanism in CuO/CeO2 catalysts: A key step toward high selectivity in preferential CO oxidation
(2020)The preferential CO oxidation (CO-PROX) reaction is paramount for the purification of reformate H2-rich streams, where CuO/CeO2 catalysts show promising opportunities. This work sheds light on the lattice oxygen recovery ... -
Pyrrole-based Photosensitisers for Photomedicine. Synthesis, Photophysical and Photobiological Evaluation of Chlorins and Dipyrrin Complexes
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)Photodynamic therapy (PDT) is a light activated therapy which involves a drug-photosensitiser (PS), light, and molecular oxygen. First, the PS is administered via a systemic or topical route and then it accumulates in the ...