2026-05-01T16:06:17Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/94962025-07-10T22:42:10Zcom_10259_6168com_10259_5086com_10259_2604com_10259_4323com_10259.4_2527col_10259_6169col_10259_4330col_10259.4_2528
Marcos Villa, Pedro A.
336
600
0000-0002-6890-8088
Aguilar Cuesta, Nuria
836
600
0000-0002-9339-4330
Rozas Azcona, Sara
779
600
0000-0003-2571-2971
Martel Martín, Sonia
790
600
0000-0001-9080-0877
Bol Arreba, Alfredo
70
600
0000-0003-4641-4826
Aparicio Martínez, Santiago
30
600
0000-0001-9996-2426
2024-07-26T09:55:24Z
2024-07-26T09:55:24Z
2024-07-11
0021-9606
http://hdl.handle.net/10259/9496
10.1063/5.0215450
1089-7690
Manganese–rhodium (Mn–Rh) nanoparticles have emerged as a promising candidate for catalytic applications in the production of syngas, a critical precursor for a wide range of industrial processes. This study employs a comprehensive, theoretical, and computational approach to investigate the structural and electronic properties of Mn–Rh nanoparticles, with a specific focus on their interaction with titanium oxide (TiO2) surfaces and their potential as catalysts for syngas reactions. The density functional theory calculations are employed to explore the adsorption behavior of Mn–Rh nanoparticles on TiO2 surfaces. By analyzing the adsorption energies, geometries, and electronic structure at the nanoscale interface, we provide valuable insights into the stability and reactivity of Mn–Rh nanoparticles when immobilized on TiO2 supports. Furthermore, the catalytic performance of Mn–Rh nanoparticles in syngas production is thoroughly examined. Through detailed reaction mechanism studies and kinetic analysis, we elucidate the role of Mn and Rh in promoting syngas generation via carbon dioxide reforming and partial oxidation reactions. The findings demonstrate the potential of Mn–Rh nanoparticles as efficient catalysts for these crucial syngas reactions. This research work not only enhances our understanding of the fundamental properties of Mn–Rh nanoparticles but also highlights their application as catalysts for sustainable and industrially significant syngas production.
This work was funded by the European Union H2020 Program (Grant No. H2020-LC-SC3-2020-NZE-RES-CC-NEFERTITI-GA 101022202).
application/pdf
eng
AIP Publishing
The Journal of Chemical Physics. 2024, V. 161, n. 2
https://doi.org/10.1063/5.0215450
Física
Química física
Physics
Chemistry, Physical and theoretical
Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/openAccess
The Journal of Chemical Physics
161
2
THUMBNAIL
Marcos-jcp_2024.pdf.jpg
Marcos-jcp_2024.pdf.jpg
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image/jpeg
4855
https://riubu.ubu.es/bitstream/10259/9496/3/Marcos-jcp_2024.pdf.jpg
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MD5
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LICENSE
license.txt
license.txt
text/plain; charset=utf-8
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https://riubu.ubu.es/bitstream/10259/9496/2/license.txt
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ORIGINAL
Marcos-jcp_2024.pdf
Marcos-jcp_2024.pdf
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https://riubu.ubu.es/bitstream/10259/9496/1/Marcos-jcp_2024.pdf
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MD5
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10259/9496
oai:riubu.ubu.es:10259/9496
2025-07-11 00:42:10.436
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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