Isocyanate (NCO) evidence in the CO+NO reaction over palladium

Garda, Graciela Raquel; Castellani, Norberto J.

doi:10.1016/j.apcata.2015.01.025

Cited by 14 publications

(3 citation statements)

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“…For example, two surface N atoms can combine to form N 2 , and the N + NO → N 2 O reaction also occurs because NO molecules are abundant on the surface. Indeed, N 2 O is one of the major products, especially at low temperatures. − Furthermore, NCO formation has been proposed by several investigators. − Nevertheless, it is well-known that N 2 formation is the main process at moderate to high temperatures. ,,− …”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Deushi¹,

Ishikawa

Nakai

2017

J. Phys. Chem. C

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The reduction of NO x is crucial for reducing air pollution from vehicle exhaust. In the presence of Rh-based catalysts, the dissociation of NO and the formation of N 2 O and N 2 constitute the important elementary steps of NO x reduction. The present study used density functional theory (DFT) to investigate the catalytic performances of the Rh(111) surface and Rh 55 and Rh 147 clusters toward these elementary reactions. The NO dissociation reaction was found to have minimum activation barriers (E a ) of 0.63, 0.68, and 1.25 eV on Rh 55 , Rh 147 , and Rh(111), respectively. Therefore, it is the fastest on small Rh clusters. In contrast, the N 2 formation reaction is relatively inefficient on small clusters, with corresponding E a values of 2.14, 1.79, and 1.71 eV. Because of the stronger binding of N atoms to the Rh clusters than to the Rh surface, N 2 formation through the recombination of N atoms has a higher E a value on Rh clusters. The calculated reaction rate constants confirmed that small Rh clusters are less reactive for N 2 formation than Rh(111), especially at low temperatures. Our results also suggest that N 2 O formation is largely endothermic and, thus, thermodynamically unfavored.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Deushi¹,

Ishikawa

Nakai

2017

J. Phys. Chem. C

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“…7 This highlights that the electrochemical NORR can provide an alternative to SCR technology and a feasible approach for the nitrogen cycle under mild reaction conditions. [7][8][9] Nowadays, noble metals such as Pd, 10 Au, 11 Pt, 12,13 and Rh 14 have been applied in the NORR and exhibited an excellent catalytic performance. However, their high cost and limited reserves restrict their large-scale application in the industry.…”

Section: Introductionmentioning

confidence: 99%

“…Nowadays, noble metals such as Pd, 10 Au, 11 Pt, 12,13 and Rh 14 have been applied in the NORR and exhibited an excellent catalytic performance. However, their high cost and limited reserves restrict their large-scale application in the industry.…”

Section: Introductionmentioning

confidence: 99%

Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO₃(001) surface: a DFT investigation

Zhang,

Liu,

Zhao

et al. 2024

Phys. Chem. Chem. Phys.

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Striking activity enhancement of gold supported on Al-Ti mixed oxide by promotion with ceria in the reduction of NO with CO

Wang

Maeda

et al. 2017

Applied Catalysis B: Environmental

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Isocyanate (NCO) evidence in the CO+NO reaction over palladium

Cited by 14 publications

References 57 publications

Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO₃(001) surface: a DFT investigation

Striking activity enhancement of gold supported on Al-Ti mixed oxide by promotion with ceria in the reduction of NO with CO

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Isocyanate (NCO) evidence in the CO+NO reaction over palladium

Cited by 14 publications

References 57 publications

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO3(001) surface: a DFT investigation

Striking activity enhancement of gold supported on Al-Ti mixed oxide by promotion with ceria in the reduction of NO with CO

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Product

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Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

Coverage-sensitive mechanism of electrochemical NO reduction on the SrTiO₃(001) surface: a DFT investigation