Theoretical study of N2O2 interaction with BaO(100) surface

Ferullo, Ricardo; Fuente, Silvia A.; Branda, María Marta; Castellani, Norberto J.

doi:10.1016/j.theochem.2007.05.001

Cited by 6 publications

(6 citation statements)

References 43 publications

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“…Both cis -N 2 O 2 and trans -N 2 O 2 exit on Pd(111), as well as Au(111), Ag(111), Cu(100) and (111), , silicon (Si)-doped graphene, and BaO (100) surface via two N atoms connecting to each other. The cis -N 2 O 2 adsorbs at the step edge bridge site via two O atoms, while one N atom and one O atom bind to surface Pd atoms at the B1 site for the adsorption of trans -N 2 O 2 .…”

Section: Resultsmentioning

confidence: 99%

Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

et al. 2017

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A periodic density functional theory (DFT) calculation has been used to study the NO reduction by H 2 on the stepped Pd(211) surface. The main route of N 2 generation changes with temperature increasing. The dimer path is main for the formation of N 2 at low temperature, in which two NO react and generate N 2 O 2 , and then N 2 O 2 decompose to produce N 2 . However, the active N path becomes main to generate N 2 via NO hydrogenate and dissociate to produce active N at high temperature. The formation of NH 3 is via the successive hydrogenation of N or NH. Additionally, energy barriers showed that the Pd(211) surface exhibited higher catalytic activity to the reduction of NO by H 2 than that on the Pd(111) surface, and the kinetics showed that the selectivity of N 2 is higher than that of NH 3 on the stepped Pd(211) surface below about 500 K.

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Section: Resultsmentioning

confidence: 99%

Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

et al. 2017

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“…Finally, based on the presented results, we can make an observation concerning to the NCO dissociation. For a similar radical molecule, NO, it was established that a pair of these molecules can couple through the N atoms to form (NO) 2 dimers on oxide and metal surfaces, being these species intermediates to produce N 2 or N 2 O as final products [52][53][54]. For NCO, its high tendency to be isolated on the surface and its strong interaction with the metal indicate that the existence of a similar complex, (NCO) 2 , is rather improbable.…”

Section: Resultsmentioning

confidence: 99%

Chemisorption of isocyanate (NCO) on the Pd(100) surface at different coverages

et al. 2010

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“…8 Many groups have reported on the contribution of the various Ba species and their roles during NSR by using infrared and Raman spectroscopies, 7,9-18 NMR, [19][20][21] and DFT calculations. 9,11,[22][23][24][25][26][27] A generally accepted NO x storage mechanism is that during lean periods Ba nitrites are first formed by the reaction of barium oxides, barium carbonate, and/or hydroxides (dependent on the reductant employed) with NO 2 , and then slowly oxidized to Ba nitrates. During rich periods the stored NO x is reduced.…”

Section: Introductionmentioning

confidence: 99%

“…During the dynamic processes of NSR, several types of Ba species, i.e., BaO, BaO 2 , Ba(NO 3 ) 2 , Ba(NO 2 ) 2 , BaCO 3 , and Ba(OH) 2 , are suggested to exist simultaneously, hence mechanistic studies are extremely challenging, but for improvement of the NSR process it is important to gain insight into its functioning . Many groups have reported on the contribution of the various Ba species and their roles during NSR by using infrared and Raman spectroscopies, ,− NMR, − and DFT calculations. ,,− A generally accepted NO x storage mechanism is that during lean periods Ba nitrites are first formed by the reaction of barium oxides, barium carbonate, and/or hydroxides (dependent on the reductant employed) with NO 2 , and then slowly oxidized to Ba nitrates. During rich periods the stored NO x is reduced.…”

Section: Introductionmentioning

confidence: 99%

Support Effects and Chemical Gradients along the Catalyst Bed in NO_x Storage-Reduction Studied by Space- and Time-Resolved In Situ DRIFTS

2009

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Support effects in NO x storage-reduction (NSR) have been investigated by means of space-and time-resolved in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) using Pt-Ba catalysts supported on six different metal oxides (MO x ) Al 2 O 3 , TiO 2 , SiO 2 , CeO 2 , ZrO 2 , and Ce 0.5 Zr 0.5 O 2 ) and hydrogen as reductant. The NSR performance was significantly influenced by the type of oxide supports. The NO x storage capacity followed the order CeO 2 > Ce 0.5 Zr 0.5 O 2 > Al 2 O 3 > ZrO 2 > TiO 2 > SiO 2 , which is in agreement with the basicity of the oxides. In contrast, the rate of NO x reduction showed the reverse order. The study shows that storage and reduction of NO x and spillover processes are influenced by the type of support. As a result of this, the support material also affects the concentration gradients along the catalyst bed which in turn has an effect on the NSR performance. Strong basicity is beneficial for efficient NO x storage during lean periods but decreases the rate of NO x reduction during rich periods by stabilizing surface and bulk nitrates. The high oxygen-storage ability of CeO 2 and Ce 0.5 Zr 0.5 O 2 further decreases the rate of NO x reduction due to the consumption of reductant with the stored oxygen to form water. In practice, there seems to be a trade-off between efficient NO x storage and NO x reduction rate determined by the nature of the support material. In this respect the most widely used catalyst based on γ-alumina as support seems to be a good compromise for achieving efficient storage and fast reduction of NO x . However, CeO 2 and Ce 0.5 Zr 0.5 O 2 have a potential to serve as suitable support materials for efficient NSR catalysts if they are modified to enhance the reduction rate.

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Theoretical study of N2O2 interaction with BaO(100) surface

Cited by 6 publications

References 43 publications

Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

Chemisorption of isocyanate (NCO) on the Pd(100) surface at different coverages

Support Effects and Chemical Gradients along the Catalyst Bed in NO_x Storage-Reduction Studied by Space- and Time-Resolved In Situ DRIFTS

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Theoretical study of N2O2 interaction with BaO(100) surface

Cited by 6 publications

References 43 publications

Insight into the Reduction of NO by H2 on the Stepped Pd(211) Surface

Insight into the Reduction of NO by H2 on the Stepped Pd(211) Surface

Chemisorption of isocyanate (NCO) on the Pd(100) surface at different coverages

Support Effects and Chemical Gradients along the Catalyst Bed in NOx Storage-Reduction Studied by Space- and Time-Resolved In Situ DRIFTS

Contact Info

Product

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Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

Insight into the Reduction of NO by H₂ on the Stepped Pd(211) Surface

Support Effects and Chemical Gradients along the Catalyst Bed in NO_x Storage-Reduction Studied by Space- and Time-Resolved In Situ DRIFTS