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Ab initio insights on the shapes of platinum nanocatalysts.

Publication ,  Journal Article
Chepulskii, RV; Curtarolo, S
Published in: ACS Nano
January 25, 2011

Catalytic, chemical, optical, and electronic properties of nanocrystals are strongly influenced by their faceting. A variational approach based on quantum mechanical energies is introduced to evaluate stable and metastable shapes of Pt nanocrystals. The method leads to a nanoscale equation of state, which is solved self-consistently. It is found that the surface energy dependence on the lattice parameter is the key factor controlling the equilibrium stability of the crystal shapes. The variational approach, capable of predicting the changes in the hierarchy of crystals' shapes with respect to size, explains experimental results and establishes a new direction to search for better catalysts.

Duke Scholars

Published In

ACS Nano

DOI

EISSN

1936-086X

Publication Date

January 25, 2011

Volume

5

Issue

1

Start / End Page

247 / 254

Location

United States

Related Subject Headings

  • Nanoscience & Nanotechnology
 

Citation

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MLA
NLM
Chepulskii, R. V., & Curtarolo, S. (2011). Ab initio insights on the shapes of platinum nanocatalysts. ACS Nano, 5(1), 247–254. https://doi.org/10.1021/nn102570c
Chepulskii, Roman V., and Stefano Curtarolo. “Ab initio insights on the shapes of platinum nanocatalysts.ACS Nano 5, no. 1 (January 25, 2011): 247–54. https://doi.org/10.1021/nn102570c.
Chepulskii RV, Curtarolo S. Ab initio insights on the shapes of platinum nanocatalysts. ACS Nano. 2011 Jan 25;5(1):247–54.
Chepulskii, Roman V., and Stefano Curtarolo. “Ab initio insights on the shapes of platinum nanocatalysts.ACS Nano, vol. 5, no. 1, Jan. 2011, pp. 247–54. Pubmed, doi:10.1021/nn102570c.
Chepulskii RV, Curtarolo S. Ab initio insights on the shapes of platinum nanocatalysts. ACS Nano. 2011 Jan 25;5(1):247–254.
Journal cover image

Published In

ACS Nano

DOI

EISSN

1936-086X

Publication Date

January 25, 2011

Volume

5

Issue

1

Start / End Page

247 / 254

Location

United States

Related Subject Headings

  • Nanoscience & Nanotechnology