The CO oxidation mechanism on small Pd clusters. A theoretical study
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| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2828-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2828-5 | ||
| 245 | 0 | 4 | |a The CO oxidation mechanism on small Pd clusters. A theoretical study |h [Elektronische Daten] |c [Julio González-Torres, Virineya Bertin, Enrique Poulain, Oscar Olvera-Neria] |
| 520 | 3 | |a CO is a pollutant that is removed by oxidation using Pd, Pt or Rh as catalysts in the exhaust pipes of vehicles. Here, a quantum chemistry study on the CO + O2 reaction catalyzed by small Pdn clusters (n ≤ 5) using the PBE/TZ2P/ZORA method is performed. The limiting step in this reaction at low temperature and coverage is the O2 dissociation. Pdn clusters catalyze the O=O bond breaking, reducing the energy barrier from 119 kcal mol-1 without catalyst to ∼35 kcal mol-1. The charge transfer from Pd to the O2,ad antibonding orbital weakens, and finally breaks the O─O bond. The CO oxidation takes place by the Eley-Rideal (ER) mechanism or the Langmuir-Hinshelwood (LH) mechanism. The ER mechanism presents an energy barrier of 4.10-7.05 kcal mol-1 and the formed CO2 is released after the reaction. The LH mechanism also shows barrier energies to produce CO2 (7-15 kcal mol-1) but it remains adsorbed on Pd clusters. An additional energy (7-25 kcal mol-1) is necessary to desorb CO2 and release the metal site. The triplet multiplicity is the ground states of studied Pdn clusters, with the following order of stability: triplet > singlet > quintet state. Graphical Abstract CO oxidation mechanism on small Pd clusters | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a CO oxidation |2 nationallicence | |
| 690 | 7 | |a DFT/ZORA method |2 nationallicence | |
| 690 | 7 | |a Eley-Rideal mechanism |2 nationallicence | |
| 690 | 7 | |a Langmuir-Hinshelwood mechanism |2 nationallicence | |
| 690 | 7 | |a O2 dissociation |2 nationallicence | |
| 690 | 7 | |a Pd clusters |2 nationallicence | |
| 700 | 1 | |a González-Torres |D Julio |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | |
| 700 | 1 | |a Bertin |D Virineya |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, DF, Mexico |4 aut | |
| 700 | 1 | |a Poulain |D Enrique |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | |
| 700 | 1 | |a Olvera-Neria |D Oscar |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-10 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2828-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2828-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a González-Torres |D Julio |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bertin |D Virineya |u Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, 09340, Mexico, DF, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Poulain |D Enrique |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Olvera-Neria |D Oscar |u Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200, Mexico, DF, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-10 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | ||