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Density functional investigation of reverse hydrogen spillover on zeolite supported Pd6 and Au6 clusters

Paper ID Volume ID Publish Year Pages File Format Full-Text
55194 47043 2012 6 PDF Available
Title
Density functional investigation of reverse hydrogen spillover on zeolite supported Pd6 and Au6 clusters
Abstract

The present density functional study investigates the stepwise reverse hydrogen spillover from bridging OH groups of the faujasite support to Pd6 and Au6 clusters. Calculations reveal that the process of proton transfer from the bridging OH groups results in hydrogenated clusters, M6Hn/FAU(3 − n); M = Pd, Au and n = 1–3, which are energetically preferable over faujasite supported bare clusters, M6/FAU(3H). The calculated reverse hydrogen spillover energy per transferred hydrogen atom for faujasite supported Pd6H3 and Au6H3 are −29.33 kJ mol−1 and −24.50 kJ mol−1, respectively. For both the metals, hydrogen migration results in partial oxidation of the metal atoms with concomitant reduction of H+ to H−.

Graphical abstract.Figure optionsDownload full-size imageDownload high-quality image (269 K)Download as PowerPoint slideHighlights► Stepwise reverse hydrogen spillover from faujasite to Pd6 and Au6 clusters. ► Hydrogenated Pd6 and Au6 clusters are more stable than the bare clusters. ► Two proton transfer is more favorable than one and three proton transfer. ► Oxidation of metal atoms with concomitant reduction of H+ to H−.

Keywords
Faujasite zeolite; Au6 and Pd6 clusters; Density functional theory; Stepwise reverse hydrogen spillover
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Density functional investigation of reverse hydrogen spillover on zeolite supported Pd6 and Au6 clusters
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 198, Issue 1, 30 December 2012, Pages 110–115
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us