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

Paper ID Volume ID Publish Year Pages File Format Full-Text
39361 45820 2015 9 PDF Available
Title
Isocyanate (NCO) evidence in the CO + NO reaction over palladium
Abstract

•NCO formation is exothermic on Pd(111) and endothermic on Pd(100).•Thermodynamic balance is related to NCO polarization.•Energy barriers are larger on Pd(100), compared with Pd(111).•Energy barriers are related to coupling of N and Pd orbitals.•Results are in complete agreement with previous PM-IRAS data.

In the present work the NCO formation from N and CO species is theoretically studied using a computational method based on density functional theory (DFT) and a periodic slab model. For that purpose, the (100) and (111) faces of Pd have been considered, with two different pathways on both surfaces comprising the displacement of CO species. The overall processes are endothermic on Pd(100) and exothermic on Pd(111) and the corresponding energy barriers are larger on Pd(100), compared to Pd(111). Hence, in agreement with the experimental data the NCO formation is more favored on Pd(111). The results are rationalized taking into account charge distributions and electronic structure parameters.

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Keywords
Isocyanate formation; Palladium catalyst; Chemisorption; NO + CO; DFT
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Isocyanate (NCO) evidence in the CO + NO reaction over palladium
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 494, 25 March 2015, Pages 48–56
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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Price was $35.95
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