Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Luis A. Cipriano"'
Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?
Publikováno v:
Journal of Catalysis. 417:351-359
The Oxygen Evolution Reaction (OER) is a key part of water splitting. On metal and oxide surfaces it usually occurs via formation of three intermediates, M(OH), M(O), and M(OOH) (also referred to as OH*, O*, and OOH* species where * indicates a surfa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aae2fe2af2d6280cdf0cbaed7fc757d
https://doi.org/10.1016/j.jcat.2022.12.014
https://doi.org/10.1016/j.jcat.2022.12.014
Publikováno v:
ACS Catalysis. 12:11682-11691
In this work, we demonstrate the essential role of the formation of superoxo and peroxo complexes on single-atom catalysts (SACs), an aspect that is often neglected in the study of these systems. By means of density functional theory calculations, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86781669c5dc796f547462261bf43354
https://doi.org/10.1021/acscatal.2c03020
https://doi.org/10.1021/acscatal.2c03020
Publikováno v:
Journal of the American Chemical Society
The hydrogen evolution reaction (HER) has a key role in electrochemical water splitting. Recently a lot of attention has been dedicated to HER from single atom catalysts (SACs). The activity of SACs in HER is usually rationalized or predicted using t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d41dc4033e01b45361963b0936bb7735
https://doi.org/10.1021/jacs.1c10470
https://doi.org/10.1021/jacs.1c10470
Autor:
Vandung Dao, Luis A. Cipriano, Sang-Woo Ki, Sunny Yadav, Wenmeng Wang, Giovanni Di Liberto, Kai Chen, Hoki Son, Jin-Kyu Yang, Gianfranco Pacchioni, In-Hwan Lee
Publikováno v:
Applied Catalysis B: Environmental. 330:122586
Direct Z-scheme designs perform well in light-to-fuel conversion. Here, an active and stable ternary Z-scheme core-shell heterojunction for photocatalytic hydrogen evolution (PHE) is fabricated consisting of hexagonal 2D α-Fe2O3 (as photocatalyst II
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::234afc0b64fecea1e99582ded1cf8238
https://doi.org/10.1016/j.apcatb.2023.122586
https://doi.org/10.1016/j.apcatb.2023.122586
Publikováno v:
ChemCatChem. 14
Single atom catalysts (SACs) consist of isolated metal atoms stabilized on a solid support. The name suggests that the catalytic activity is due to the nature of the metal atom, but of course the interaction with the substrate plays a role as well. B
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf87700bf82a764a282d3da4514efdd4
https://doi.org/10.1002/cctc.202200611
https://doi.org/10.1002/cctc.202200611
Publikováno v:
Journal of Chemical Theory and Computation
The theoretical description of the electronic structure of magnetic insulators and, in particular, of transition-metal oxides (TMOs), MnO, FeO, CoO, NiO, and CuO, poses several problems due to their highly correlated nature. Particularly challenging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9d7235a000cff23f8f538fb69ec04a4
http://europepmc.org/articles/PMC8007096
http://europepmc.org/articles/PMC8007096
One of the objectives of electronic structure theory is to predict chemical and catalytic activities. This is a challenging target due to the large number of variables that determine the performance of a heterogeneous catalyst. The complexity of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce3c5770041ea09be3d9cc4a488218dc
http://hdl.handle.net/10281/377579
http://hdl.handle.net/10281/377579
ConspectusSingle-atom catalysis (SAC) is a fascinating and rapidly growing field in heterogeneous catalysis. In less than 20 years, this has become one of the most widely investigated subjects by the catalytic community for various good reasons: the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8991253a2313ede0dc0353c50b860936
https://hdl.handle.net/10281/396361
https://hdl.handle.net/10281/396361
Publikováno v:
Chemistry – A European Journal. 27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6cb391a49258501e6539bb0cb8a6273
https://doi.org/10.1002/chem.202185362
https://doi.org/10.1002/chem.202185362
Publikováno v:
Advanced Theory and Simulations. :2200513
The most widely used approach to predict catalytic activity is density functional theory, whose results however depend on the adopted exchange-correlation functional. In this work, the role played by the functional in predicting the activity of singl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a859fcabbd2ec445cab9d12eef95f2ca
https://doi.org/10.1002/adts.202200513
https://doi.org/10.1002/adts.202200513