Amorphous Surface PdOX and Its Activity toward Methane Combustion
Тип публикации: Journal Article
Дата публикации: 2019-10-04
scimago Q1
wos Q1
БС1
SJR: 3.847
CiteScore: 20.8
Impact factor: 13.1
ISSN: 21555435
General Chemistry
Catalysis
Краткое описание
Palladium oxide surface structures with different oxygen stoichiometries, that were searched for by particle swarm optimization, are investigated for their methane combustion activity. Three distinct surface phases were identified: chemisorbed oxygen, PdOX surface oxide, and bulklike PdO supported on a palladium surface. The PdOX surface oxides are found to be the most interesting, composed of metal Pd patches and PdO patches, with a distinct oxide interphase between these patches. Through DFT calculations, a PdOX surface is heat-mapped for methane C–H activation barriers. Pd metal patches are found to be the most active sites and PdO patches the least active. A total combustion of methane pathway is calculated on the Pd patch, the PdO patch, and the interphase between these patches on the generated PdOX surface. These results are compared to the pathway on a Pd(111) surface. Dehydrogenation steps are found to be favored on Pd patches, while oxidation steps are favored on PdO patches. It is demonstrated t...
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Bunting R. J. et al. Amorphous Surface PdOX and Its Activity toward Methane Combustion // ACS Catalysis. 2019. Vol. 9. No. 11. pp. 10317-10323.
ГОСТ со всеми авторами (до 50)
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Bunting R. J., Cheng X., THOMPSON J. E., Hu P. Amorphous Surface PdOX and Its Activity toward Methane Combustion // ACS Catalysis. 2019. Vol. 9. No. 11. pp. 10317-10323.
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TY - JOUR
DO - 10.1021/acscatal.9b01942
UR - https://doi.org/10.1021/acscatal.9b01942
TI - Amorphous Surface PdOX and Its Activity toward Methane Combustion
T2 - ACS Catalysis
AU - Bunting, Rhys J
AU - Cheng, Xiran
AU - THOMPSON, JILLIAN E.
AU - Hu, P
PY - 2019
DA - 2019/10/04
PB - American Chemical Society (ACS)
SP - 10317-10323
IS - 11
VL - 9
SN - 2155-5435
ER -
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BibTex (до 50 авторов)
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@article{2019_Bunting,
author = {Rhys J Bunting and Xiran Cheng and JILLIAN E. THOMPSON and P Hu},
title = {Amorphous Surface PdOX and Its Activity toward Methane Combustion},
journal = {ACS Catalysis},
year = {2019},
volume = {9},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/acscatal.9b01942},
number = {11},
pages = {10317--10323},
doi = {10.1021/acscatal.9b01942}
}
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MLA
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Bunting, Rhys J., et al. “Amorphous Surface PdOX and Its Activity toward Methane Combustion.” ACS Catalysis, vol. 9, no. 11, Oct. 2019, pp. 10317-10323. https://doi.org/10.1021/acscatal.9b01942.