Bulk and surface theoretical investigation of Nb-doped delta-FeOOH as a promising bifunctional catalyst

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018244" target="_blank" >RIV/62690094:18470/21:50018244 - isvavai.cz</a>

Výsledek na webu

<a href="https://link.springer.com/article/10.1007%2Fs00894-021-04864-4" target="_blank" >https://link.springer.com/article/10.1007%2Fs00894-021-04864-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-021-04864-4" target="_blank" >10.1007/s00894-021-04864-4</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Bulk and surface theoretical investigation of Nb-doped delta-FeOOH as a promising bifunctional catalyst

Popis výsledku v původním jazyce

The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bifunctional catalysts. However, their applications are limited due to their weak acid character. Thus, elaborated modifications of these systems can significantly contribute to increasing their activities and selectivity. This work consists in the study, through DFT calculations, of the properties of the bulk and the surface of feroxyhyte (δ-FeOOH) doped with niobium, as a potential bifunctional catalyst. We identified the formation of stronger van der Waals interactions among the doped δ-FeOOH layers, which can increase the thermal stability of the catalyst. In addition, evidence has been found that the insertion of Nb increases Brönsted acidity and gives rise to new Lewis acid sites on the catalyst surface. © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Název v anglickém jazyce

Bulk and surface theoretical investigation of Nb-doped delta-FeOOH as a promising bifunctional catalyst

Popis výsledku anglicky

The development of bifunctional catalysts is of great interest in fine chemistry, since they are capable of promoting multicatalytic reactions involved in several important industrial processes. Iron oxyhydroxides have been identified as low-cost bifunctional catalysts. However, their applications are limited due to their weak acid character. Thus, elaborated modifications of these systems can significantly contribute to increasing their activities and selectivity. This work consists in the study, through DFT calculations, of the properties of the bulk and the surface of feroxyhyte (δ-FeOOH) doped with niobium, as a potential bifunctional catalyst. We identified the formation of stronger van der Waals interactions among the doped δ-FeOOH layers, which can increase the thermal stability of the catalyst. In addition, evidence has been found that the insertion of Nb increases Brönsted acidity and gives rise to new Lewis acid sites on the catalyst surface. © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Svazek periodika

27

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

"Article number: 249"

Kód UT WoS článku

000685131300002

EID výsledku v databázi Scopus

2-s2.0-85112384703