Pd/Co3O4(111) Interface Formation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10468329" target="_blank" >RIV/00216208:11320/23:10468329 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Mal8RBF.xk" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Mal8RBF.xk</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.3c00261" target="_blank" >10.1021/acs.jpcc.3c00261</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Pd/Co3O4(111) Interface Formation

Popis výsledku v původním jazyce

The formation of the metal-oxide interface in the Pd/Co3O4(111) model catalyst was investigated by means of density functional theory (DFT), synchrotron radiation photo-electron spectroscopy (SRPES), and scanning tunneling micros-copy (STM). The electronic metal-support interaction results in a substantial charge transfer at the interface yielding atomically dispersed Pd2+ species and partially oxidized Pd delta + aggregates coupled with a partial reduction of Co3O4(111). Atomically dispersed Pd2+ species at the fcc site on the Co3O4(111) surface were found to be the most energetically favorable configuration. In comparison to the dispersed Pd2+ species, the formation of Pd dimers, trimers, and tetramers was found to be less favorable. The analysis of the Bader charges revealed a substantial net positive charge on Pd atoms in dimers, trimers, and tetramers which is consistent with the formation of partially oxidized Pd delta+ aggregates detected by SRPES. The analysis of the charge distribution in Co3O4(111) revealed a partial reduction of Co3+ to Co2+ cations in the first and second Co layers. According to DFT, Pd delta+ aggregates are prone to oxidation to PdO in the presence of O2 and H2O. The partially oxidized Pd delta + and Pd4Ox aggregates form 1 to 2 monolayer thick clusters which serve as nuclei for the growth of metallic Pd0 nanoparticles. At high Pd coverage, Pd nanoparticles coalesce resulting in the growth of two-dimensional islands that densely cover the Co3O4(111) substrate.

Název v anglickém jazyce

Pd/Co3O4(111) Interface Formation

Popis výsledku anglicky

The formation of the metal-oxide interface in the Pd/Co3O4(111) model catalyst was investigated by means of density functional theory (DFT), synchrotron radiation photo-electron spectroscopy (SRPES), and scanning tunneling micros-copy (STM). The electronic metal-support interaction results in a substantial charge transfer at the interface yielding atomically dispersed Pd2+ species and partially oxidized Pd delta + aggregates coupled with a partial reduction of Co3O4(111). Atomically dispersed Pd2+ species at the fcc site on the Co3O4(111) surface were found to be the most energetically favorable configuration. In comparison to the dispersed Pd2+ species, the formation of Pd dimers, trimers, and tetramers was found to be less favorable. The analysis of the Bader charges revealed a substantial net positive charge on Pd atoms in dimers, trimers, and tetramers which is consistent with the formation of partially oxidized Pd delta+ aggregates detected by SRPES. The analysis of the charge distribution in Co3O4(111) revealed a partial reduction of Co3+ to Co2+ cations in the first and second Co layers. According to DFT, Pd delta+ aggregates are prone to oxidation to PdO in the presence of O2 and H2O. The partially oxidized Pd delta + and Pd4Ox aggregates form 1 to 2 monolayer thick clusters which serve as nuclei for the growth of metallic Pd0 nanoparticles. At high Pd coverage, Pd nanoparticles coalesce resulting in the growth of two-dimensional islands that densely cover the Co3O4(111) substrate.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

127

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

6034-6044

Kód UT WoS článku

000966948500001

EID výsledku v databázi Scopus

2-s2.0-85150415023