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Varying oxygen coverage on Cu55 and its effect on CO oxidation

Tutkimustuotosvertaisarvioitu

Standard

Varying oxygen coverage on Cu55 and its effect on CO oxidation. / Ma, Li; Akola, Jaakko.

julkaisussa: Physical Chemistry Chemical Physics, Vuosikerta 21, Nro 21, 2019, s. 11351-11358.

Tutkimustuotosvertaisarvioitu

Harvard

Ma, L & Akola, J 2019, 'Varying oxygen coverage on Cu55 and its effect on CO oxidation', Physical Chemistry Chemical Physics, Vuosikerta. 21, Nro 21, Sivut 11351-11358. https://doi.org/10.1039/c9cp00974d

APA

Ma, L., & Akola, J. (2019). Varying oxygen coverage on Cu55 and its effect on CO oxidation. Physical Chemistry Chemical Physics, 21(21), 11351-11358. https://doi.org/10.1039/c9cp00974d

Vancouver

Ma L, Akola J. Varying oxygen coverage on Cu55 and its effect on CO oxidation. Physical Chemistry Chemical Physics. 2019;21(21):11351-11358. https://doi.org/10.1039/c9cp00974d

Author

Ma, Li ; Akola, Jaakko. / Varying oxygen coverage on Cu55 and its effect on CO oxidation. Julkaisussa: Physical Chemistry Chemical Physics. 2019 ; Vuosikerta 21, Nro 21. Sivut 11351-11358.

Bibtex - Lataa

@article{1a46f346655e4205941911bb80d8d878,
title = "Varying oxygen coverage on Cu55 and its effect on CO oxidation",
abstract = "Adsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1-20) complex has been obtained via a sequential addition of O2 and systematic screening of the preferable adsorption sites. Upon structural optimization, several O2 molecules dissociate readily on Cu55 at different oxygen coverages, and further DFT molecular dynamics simulations at 300 K confirm the instability (small dissociation barrier) of the remaining O2 and a spontaneous movement of some oxygen atoms from the surface sites towards the cluster interior. The Cu55 cluster and its oxidized derivatives have been placed on a γ-Al2O3(100) surface to study the cluster-support interaction, and furthermore, CO oxidation reactions on both Cu55(O)2N and Cu55(O)2N/γ-Al2O3(100) have been studied as a function of oxygen coverage. The CO oxidation reaction barrier is rather insensitive to the oxygen coverage regardless of the support, indicating a small increase in activity with the number of surface oxygen atoms.",
author = "Li Ma and Jaakko Akola",
year = "2019",
doi = "10.1039/c9cp00974d",
language = "English",
volume = "21",
pages = "11351--11358",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "21",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Varying oxygen coverage on Cu55 and its effect on CO oxidation

AU - Ma, Li

AU - Akola, Jaakko

PY - 2019

Y1 - 2019

N2 - Adsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1-20) complex has been obtained via a sequential addition of O2 and systematic screening of the preferable adsorption sites. Upon structural optimization, several O2 molecules dissociate readily on Cu55 at different oxygen coverages, and further DFT molecular dynamics simulations at 300 K confirm the instability (small dissociation barrier) of the remaining O2 and a spontaneous movement of some oxygen atoms from the surface sites towards the cluster interior. The Cu55 cluster and its oxidized derivatives have been placed on a γ-Al2O3(100) surface to study the cluster-support interaction, and furthermore, CO oxidation reactions on both Cu55(O)2N and Cu55(O)2N/γ-Al2O3(100) have been studied as a function of oxygen coverage. The CO oxidation reaction barrier is rather insensitive to the oxygen coverage regardless of the support, indicating a small increase in activity with the number of surface oxygen atoms.

AB - Adsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1-20) complex has been obtained via a sequential addition of O2 and systematic screening of the preferable adsorption sites. Upon structural optimization, several O2 molecules dissociate readily on Cu55 at different oxygen coverages, and further DFT molecular dynamics simulations at 300 K confirm the instability (small dissociation barrier) of the remaining O2 and a spontaneous movement of some oxygen atoms from the surface sites towards the cluster interior. The Cu55 cluster and its oxidized derivatives have been placed on a γ-Al2O3(100) surface to study the cluster-support interaction, and furthermore, CO oxidation reactions on both Cu55(O)2N and Cu55(O)2N/γ-Al2O3(100) have been studied as a function of oxygen coverage. The CO oxidation reaction barrier is rather insensitive to the oxygen coverage regardless of the support, indicating a small increase in activity with the number of surface oxygen atoms.

U2 - 10.1039/c9cp00974d

DO - 10.1039/c9cp00974d

M3 - Article

VL - 21

SP - 11351

EP - 11358

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 21

ER -