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 | |
| Publication status | Published - Dec 1 2004 |
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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 journal › Article
}
TY - JOUR
T1 - The chemical activity of metal compound nanoparticles
T2 - Importance of electronic and steric effects in M 8C 12 (M=Ti, V, Mo) metcars
AU - Liu, Ping
AU - Rodriguez, José A.
AU - Muckerman, James
PY - 2004/12/1
Y1 - 2004/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=10844274005&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=10844274005&partnerID=8YFLogxK
U2 - 10.1063/1.1825374
DO - 10.1063/1.1825374
M3 - Article
C2 - 15549908
AN - SCOPUS:10844274005
VL - 121
SP - 10321
EP - 10324
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
ER -