Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane
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]
|Collections||ANU Research Publications|
|Source:||Chinese Journal of Chemical Physics|
|Access Rights:||Open Access|
|01_Wu_Single_Pt_Atoms_Supported_on_2018.pdf||4.75 MB||Adobe PDF|
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