Výsledky vyhledávání - "Elena Rodríguez Remesal"

Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models

Autor: Elena Rodríguez Remesal, Ángel Morales García

Publikováno v: Physical Chemistry Chemical Physics. 24:21381-21387

C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)84 nanoparticle as a realistic representative of nanoparticles in the scalable regime.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c391db6d362304ff47848eadd0d4520
https://doi.org/10.1039/d2cp02455a

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Structural and Electronic Properties of Metal/Oxide Nanostructures from first-principles: Ru13 supported on (TiO2)84 as a case study

Autor: Francesc Illas, Miquel Alles Coll, Elena Rodríguez Remesal, Ángel Morales García

All electron density functional theory based calculations are carried out to investigate the properties of metal/oxide nanostructures taking the case of a Ru13 cluster supported on an octahedral anatase (TiO2)84 nanoparticle, as a representative syst

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01b6d2e6571c0e2fe1507460d02179db
https://doi.org/10.26434/chemrxiv-2022-pv65l

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