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Catalysts 2017, 7(5), 140; doi:10.3390/catal7050140

Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study

1
The SFI Strategic Research Cluster in Solar Energy Conversion, University College Dublin, Belfield, Dublin 4, Ireland
2
School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
3
Beijing Computational Science Research Centre, Beijing 100193, China
4
School of Chemistry and Chemical Biology, University College Dublin, Belfield, Dublin 4, Ireland
*
Authors to whom correspondence should be addressed.
Academic Editors: Albert Demonceau, Ileana Dragutan and Valerian Dragutan
Received: 20 October 2016 / Revised: 8 April 2017 / Accepted: 21 April 2017 / Published: 5 May 2017
(This article belongs to the Special Issue Ruthenium Catalysts)
View Full-Text   |   Download PDF [4159 KB, uploaded 5 May 2017]   |  

Abstract

Density functional theory (DFT) has been applied to study potential ammonia borane (AB) dehydrogenation pathways via new bifunctional ruthenium-based catalysts, alongside their computationally-designed iron-based counterparts (i.e., four catalysts), using the wB97XD (dispersion-included) functional. The efficiency of each catalyst was under scrutiny based on the addition of ammonia borane, with a focus on the associated activation-energy barriers, whilst hydrogen release from the catalyst was also studied in detail. Here, natural-population analysis charges were key quantities of interest. It was found that the iron-based catalysts display more promising dehydrogenation energy barriers vis- View Full-Text
Keywords: ammonia borane; density functional theory; metal catalysis; hydrogen storage ammonia borane; density functional theory; metal catalysis; hydrogen storage
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Bandaru, S.; English, N.J.; Phillips, A.D.; MacElroy, J.M.D. Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study. Catalysts 2017, 7, 140.

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