TY - JOUR
T1 - Cu cluster deposition on ZnO 10 1 ̄ 0
T2 - Morphology and growth mode predicted from molecular dynamics simulations
AU - Cheng, Yu Ting
AU - Liang, Tao
AU - Nie, Xiaowa
AU - Choudhary, Kamal
AU - Phillpot, Simon R.
AU - Asthagiri, Aravind
AU - Sinnott, Susan B.
N1 - Funding Information:
The work of YTC and SRP was supported by the National Science Foundation ( DMR-1005779 ). The work of TL, KC, XN, AA and SBS was supported as part of the Center for Atomic Level Catalyst Design , an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001058 .
PY - 2014/3
Y1 - 2014/3
N2 - Clusters of Cu on ZnO surfaces are established catalyst systems produced by vapor deposition of Cu that consolidates into discrete clusters. Factors such as the geometry of the ZnO surface, the nature of the interface between Cu and ZnO, and the size and distribution of metal clusters strongly control the reactivity and stability of the catalyst. Here, we report on the development and use of charge-optimized many-body (COMB) potentials to model the deposition and subsequent evolution of Cu clusters on ZnO101̄0 using classical molecular dynamics (MD) simulations. The simulations predict that the deposited Cu spreads to form two-dimensional (2D) structures until the coverage is above 0.4 monolayers (ML). Thereafter, the 2D structures grow thicker with increasing Cu coverage and finally form three-dimensional (3D) clusters. The predictions are compared to published experimental data and help to elucidate aspects of the growth that are currently the subject of controversy in the literature. In addition, the influence of such factors as incident cluster deposition energy, ZnO surface temperature, and different supports on the surface morphology of the Cu clusters are examined. The results are expected to provide useful guidance for the improved production of dispersed Cu clusters on ZnO surfaces.
AB - Clusters of Cu on ZnO surfaces are established catalyst systems produced by vapor deposition of Cu that consolidates into discrete clusters. Factors such as the geometry of the ZnO surface, the nature of the interface between Cu and ZnO, and the size and distribution of metal clusters strongly control the reactivity and stability of the catalyst. Here, we report on the development and use of charge-optimized many-body (COMB) potentials to model the deposition and subsequent evolution of Cu clusters on ZnO101̄0 using classical molecular dynamics (MD) simulations. The simulations predict that the deposited Cu spreads to form two-dimensional (2D) structures until the coverage is above 0.4 monolayers (ML). Thereafter, the 2D structures grow thicker with increasing Cu coverage and finally form three-dimensional (3D) clusters. The predictions are compared to published experimental data and help to elucidate aspects of the growth that are currently the subject of controversy in the literature. In addition, the influence of such factors as incident cluster deposition energy, ZnO surface temperature, and different supports on the surface morphology of the Cu clusters are examined. The results are expected to provide useful guidance for the improved production of dispersed Cu clusters on ZnO surfaces.
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U2 - 10.1016/j.susc.2013.10.025
DO - 10.1016/j.susc.2013.10.025
M3 - Article
AN - SCOPUS:84891791212
SN - 0039-6028
VL - 621
SP - 109
EP - 116
JO - Surface Science
JF - Surface Science
ER -