Single Pt Atoms Supported on Oxidized Graphene (Pt1/Gr-O) as a Promising Catalyst for Hydrolysis of Ammonia Borane
Hong Wu, Qiquan Luo, Ruiqi Zhang, Wenhua Zhang*, Jinlong Yang*
Understanding the catalytic mechanism and design of novel catalysts are of great significance for the full hydrolysis of one ammonia borane (NH3BH3) to produce three hydrogen molecules at room temperature. In this work, we theoretically investigate the full hydrolysis one NH3BH3 molecule on designed single Pt atoms supported on oxidized Graphene (Pt1/Gr-O). Based on the full hydrolysis mechanism of NH3BH3, it is suggested that the rate-limiting step of the whole process is the combination of one H2O molecule and the adsorbed BHNH3 group with an energy barrier of 16.1 kcal/mol. Thus, Pt1/Gr-O is suggested to be a promising catalyst for hydrolysis of NH3BH3 at room temperature.
Key words: Density functional theory, Single atom catalysis, Platinum, Oxidized graphene, Ammonia borane hydrolysis