Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Local Lewis Acidity of (TiO2)(n) (n=7-10) Nanoparticles Characterized by DFT-Based Descriptors: Tools for Catalyst Design
KTH, School of Engineering Sciences (SCI), Applied Physics.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 49, p. 27483-27492Article in journal (Refereed) Published
Abstract [en]

Transition metal oxide nanoparticles are common materials in a multitude of applications including heterogeneous catalysis, solar energy harvesting, and energy storage. Understanding the particles' interplay with their surroundings is key to their efficient usage and design. Herein two DFT-based descriptors are used to study local reactivity on (TiO2)(n) (n = 7-10) nanoparticles. The local electron attraction energy [E(r)] and the electrostatic potential [V(r)], evaluated on isodensity surfaces, are able to identify and rank Lewis acidic sites on the particles with high accuracy when compared to the interaction energies of the Lewis bases H2O, H2S, NH3, and CO. These interactions are characterized as mainly electrostatically controlled. Given the local character, low computational cost, and excellent performance of the E-s(r) and V-s(r) descriptors, they are anticipated to find widespread use in nanoparticle research and development.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 121, no 49, p. 27483-27492
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-220830DOI: 10.1021/acs.jpcc.7b09311ISI: 000418393900027Scopus ID: 2-s2.0-85038397134OAI: oai:DiVA.org:kth-220830DiVA, id: diva2:1172995
Note

QC 20180111

Available from: 2018-01-11 Created: 2018-01-11 Last updated: 2018-03-12Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Brinck, Tore

Search in DiVA

By author/editor
Stenlid, Joakim H.Brinck, Tore
By organisation
Applied PhysicsApplied Physical Chemistry
In the same journal
The Journal of Physical Chemistry C
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 7 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf