Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Dario Duca"'
Publikováno v:
Data in Brief, Vol 38, Iss , Pp 107369- (2021)
Data here reported are connected with the research article “Benzyl Alcohol to Benzaldehyde Oxidation on MnOx Clusters: Unraveling Atomistic Features” Gueci et al. [1]. This work described and discussed structural and energetic results, calculated
Externí odkaz:
https://doaj.org/article/f97b1ae484b6445ea9ecf7a207fabd9a
Publikováno v:
ACS Omega, Vol 4, Iss 12, Pp 14849-14859 (2019)
Externí odkaz:
https://doaj.org/article/40b18626f47944e88b9bfe10753a0720
Publikováno v:
Catalysts, Vol 10, Iss 11, p 1306 (2020)
Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graph
Externí odkaz:
https://doaj.org/article/cbedf8c61f9a45869076b329e8d073a0
Autor:
Francesco Arena, Dario Duca, Gianmario Martra, L. Frusteri, Francesco Ferrante, Roberto Di Chio, Giuseppe Bonura, Francesco Frusteri, Sara Morandi, Antonio Prestianni
The oxidation functionality of Mn(IV) sites has been assessed by density functional theory (DFT) analysis of adsorption and activation energies of CO, H2 and O2 on a model Mn4O8 cluster. DFT calculations indicate that Mn(IV) atoms prompt an easy CO c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7ae9bb76b86ae88d54b22f88ec515f7
http://hdl.handle.net/11570/3217840
http://hdl.handle.net/11570/3217840
Autor:
Francesco Ferrante, Marco Bertini, Chiara Ferlito, Lorenzo Lisuzzo, Giuseppe Lazzara, Dario Duca
Publikováno v:
Applied Clay Science. 232:106813
Density functional theory calculations were performed in order to investigate the formation of silanol groups on the outer surface of halloysite nanotubes, as possible products of the reactions with water in alkaline environments. The results, discus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::023aaf392c646e44d099381b5990092d
https://doi.org/10.1016/j.clay.2022.106813
https://doi.org/10.1016/j.clay.2022.106813
Autor:
Nicolò Mauro, Gianpiero Buscarino, Francesco Ferrante, Alice Sciortino, Marco Cannas, Dario Duca, Fabrizio Messina, Gaetano Giammona, Luisa Sciortino
The bright photoluminescence of surface-functionalized carbon nanoparticles, known as carbon nanodots (CDs), has been studied for more than a decade because of its fundamental photo-physical interest and strong technological potential. However, the e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e74976baca8450af64365142392de899
http://hdl.handle.net/10447/492362
http://hdl.handle.net/10447/492362
Lower alkanes are feedstocks readily available but relatively inert. The con- version of low cost alkanes to industrially relevant alkenes is usually carried out on metal-based heterogeneous catalysts. Considering both the cost and the potential harm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cd9de1ba46a88d14c1eda9fc653e6bd
http://hdl.handle.net/10447/423318
http://hdl.handle.net/10447/423318
Autor:
Antonio Prestianni, Francesco Ferrante, Laura Gueci, Roberto Di Chio, Antonio F. Patti, Francesco Arena, Dario Duca
The reactivity pattern of the MnO2 catalyst in the selective aerobic oxidation of benzyl alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and activation barriers on a model Mn4O8 cluster. DFT calculations predict
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f21ac9996bd2c5f7e27e0a80b4eef8b
http://hdl.handle.net/11570/3172852
http://hdl.handle.net/11570/3172852
Publikováno v:
ACS Omega, Vol 4, Iss 12, Pp 14849-14859 (2019)
ACS Omega
ACS Omega
Considering the ever-increasing interest in metal-free materials, some potential chemical applications of quasi-molecular boron nitride (BN) derivatives were tested. Specifically, the behavior of BN fragments was analyzed when given defects, producin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dd36284502a7fc3303b5b172e0fee499
https://doaj.org/article/40b18626f47944e88b9bfe10753a0720
https://doaj.org/article/40b18626f47944e88b9bfe10753a0720
Autor:
Gerard Tobias, Gaetano Giammona, Radian Popescu, Franco Mario Gelardi, Marco Cannas, Nicolò Mauro, Gianpiero Buscarino, Alice Sciortino, Dagmar Gerthsen, Fabrizio Messina, Francesco Ferrante, Dario Duca, Gil Gonçalves, Simonpietro Agnello
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
ACS Applied Materials and Interfaces, 13 (41), 49232–49241
ACS Applied Materials & Interfaces
instname
ACS Applied Materials and Interfaces, 13 (41), 49232–49241
ACS Applied Materials & Interfaces
Carbon dots are an emerging family of zero-dimensional nanocarbons behaving as tunable light harvesters and photoactivated charge donors. Coupling them to carbon nanotubes, which are well-known electron acceptors with excellent charge transport capab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::500019f6ee190be7a74214217355b99f
https://api.elsevier.com/content/abstract/scopus_id/85117804646
https://api.elsevier.com/content/abstract/scopus_id/85117804646