Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption
Vines F, Görling A (2020)
Publication Type: Journal article
Publication year: 2020
Journal
Book Volume: 26
Pages Range: 11478-11491
Journal Issue: 50
DOI: 10.1002/chem.201905672
Abstract
Cu@Pt nanoparticles (NPs) are experimentally regarded as improved catalysts for NOx storage/reduction, with higher activities and selectivities compared with pure Pt or Cu NPs, and with inverse Pt@Cu NPs. Here, a density functional theory-based study on such NP models with different sizes and shapes reveals that the observed enhanced stability of Cu@Pt compared with Pt@Cu NPs is due to energetic reasons. On both types of core@shell NPs, charge is transferred from Cu to Pt, strengthening the NP cohesion energy in Pt@Cu NPs, and spreading charge along the surface in Cu@Pt NPs. The negative surface Pt atoms in the latter diminish the NO bonding owing to an energetic rise of the Pt bands, as detected by the appliance of the d-band model, although other factors, such as atomic low coordination or the presence of an immediate subsurface Pt atom do as well. A charge density difference analysis discloses a donation/back-donation mechanism in the NO adsorption.
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How to cite
APA:
Vines, F., & Görling, A. (2020). Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption. Chemistry - A European Journal, 26(50), 11478-11491. https://dx.doi.org/10.1002/chem.201905672
MLA:
Vines, Francesc, and Andreas Görling. "Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption." Chemistry - A European Journal 26.50 (2020): 11478-11491.
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