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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

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

Name of the periodical

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Volume of the periodical

27

Issue of the periodical within the volume

9

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

"Article number: 249"

UT code for WoS article

000685131300002

EID of the result in the Scopus database

2-s2.0-85112384703