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Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane

Wu, Hong; Luo, Qiquan; Zhang, Rui-qi; Zhang, Wenhua; Yang, Jinlong


Based on density functional theory calculations, the full hydrolysis of per NH3BH3 molecule to produce three hydrogen molecules on single Pt atoms supported on oxidized graphene (Pt1/Gr-O) is investigated. It is suggested that the first hydrogen molecule is produced by the combination of two hydrogen atoms from two successive B−H bonds breaking. Then one H2O molecule attacks the left *BHNH3 group (* represents adsorbed state) to form *BH(H2O)NH3 and the elongated O−H bond is easily broken to...[Show more]

CollectionsANU Research Publications
Date published: 2018
Type: Journal article
Source: Chinese Journal of Chemical Physics
DOI: 10.1063/1674-0068/31/cjcp1804063
Access Rights: Open Access


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