Simone Morpurgo | Ricerc@Sapienza

Pubblicazioni

Titolo	Pubblicato in	Anno
A DFT study on Cu-ZSM-5 as a catalyst for NO decomposition: Possible activity of a Cu(I) pair located at the T3 tetrahedral sites	MOLECULAR CATALYSIS	2024
How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5	COMPUTATIONAL AND THEORETICAL CHEMISTRY	2024
Fe-MOR and Fe-FER as catalysts for abatement of N2O with CH4: in situ UV-vis DRS and operando FTIR study	APPLIED CATALYSIS. B, ENVIRONMENTAL	2023
A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring	MOLECULAR CATALYSIS	2022
A DFT study on the mechanism of NO and N2O decomposition catalysed by Cu(I) pairs in Cu-ZSM-5: Revisited reactivity at the M6 ring	MOLECULAR CATALYSIS	2022
The mechanism of NO and N2O decomposition catalyzed by short-distance Cu(I) pairs in Cu-ZSM-5: A DFT study on the possible role of NO and NO2in the [Cu–O–Cu]2+active site reduction	JOURNAL OF CATALYSIS	2018
A DFT study on the mechanism of NO decomposition catalyzed by short-distance Cu(I) pairs in Cu-ZSM-5	MOLECULAR CATALYSIS	2017
A DFT study on Cu(I) coordination in Cu-ZSM-5: effects of the functional choice and tuning of the ONIOM approach	JOURNAL OF COMPUTATIONAL CHEMISTRY	2015