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 T. Muckerman

doi:10.1063/1.1825374

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 T. Muckerman

Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	10321-10324
Number of pages	4
Journal	Journal of Chemical Physics
Volume	121
Issue number	21
DOIs	https://doi.org/10.1063/1.1825374
Publication status	Published - Dec 1 2004

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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