The chemical activity of metal compound nanoparticles: Importance of electronic and steric effects in M 8C 12 (M=Ti, V, Mo) metcars

Ping Liu, José A. Rodriguez, James Muckerman

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Density functional theory was employed to investigate the chemical activity of metal carbide nanoparticles. The present calculations indicate that M 8C 12 (M=Ti, V, Mo) nanoparticles exhibit a unique behavior compared to metal [M(001)] and metal carbide surfaces [M 2C(001) and MC(001)]. It is found that the nanoparticles behave very reactive in spite of the high carbon concentration in some reactions, while surprisingly inert in other cases. Our study reveals that the unexpected activity is the result of the interplay of shifts in the metal d-bands and distortions in the geometry of the metal carbide nanoparticles.

Original languageEnglish
Pages (from-to)10321-10324
Number of pages4
JournalJournal of Chemical Physics
Volume121
Issue number21
DOIs
Publication statusPublished - Dec 1 2004

Fingerprint

metal compounds
Metals
Nanoparticles
nanoparticles
carbides
Carbides
electronics
metals
Density functional theory
Carbon
density functional theory
Geometry
carbon
shift
geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The chemical activity of metal compound nanoparticles : Importance of electronic and steric effects in M 8C 12 (M=Ti, V, Mo) metcars. / Liu, Ping; Rodriguez, José A.; Muckerman, James.

In: Journal of Chemical Physics, Vol. 121, No. 21, 01.12.2004, p. 10321-10324.

Research output: Contribution to journalArticle

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