Hong Wu, Qi-quan Luo, Rui-qi Zhang, Wen-hua Zhang, Jin-long Yang. Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane[J]. Chinese Journal of Chemical Physics , 2018, 31(5): 641-648. doi: 10.1063/1674-0068/31/cjcp1804063
Citation: Hong Wu, Qi-quan Luo, Rui-qi Zhang, Wen-hua Zhang, Jin-long Yang. Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane[J]. Chinese Journal of Chemical Physics , 2018, 31(5): 641-648. doi: 10.1063/1674-0068/31/cjcp1804063

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

doi: 10.1063/1674-0068/31/cjcp1804063
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  • Based on density functional theory calculations, the full hydrolysis of per N$\rm{H}_\rm{3}$B$\rm{H}_\rm{3}$ molecule to produce three hydrogen molecules on single Pt atoms supported on oxidized graphene (P$\rm{t}_{1}$/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 $\rm{H}_\rm{2}$O molecule attacks the left $^*$BHN$\rm{H}_\rm{3}$ group ($^*$ represents adsorbed state) to form $^*$BH($\rm{H}_\rm{2}$O)N$\rm{H}_\rm{3}$ and the elongated O-H bond is easily broken to produce $^*$BH(OH)N$\rm{H}_\rm{3}$. The second $\rm{H}_\rm{2}$O molecule attacks $^*$BH(OH)N$\rm{H}_\rm{3}$ to form $^*$BH(OH)($\rm{H}_\rm{2}$O)N$\rm{H}_\rm{3}$ and the breaking of O-H bond pointing to the plane of P$\rm{t}_{1}$/Gr-O results in the desorption of BH$\rm{(OH)}_\rm{2}$N$\rm{H}_\rm{3}$. The second hydrogen molecule is produced from two hydrogen atoms coming from two $\rm{H}_\rm{2}$O molecules and P$\rm{t}_{1}$/Gr-O is recovered after the releasing of hydrogen molecule. The third hydrogen molecule is generated by the further hydrolysis of BH$\rm{(OH)}_\rm{2}$N$\rm{H}_\rm{3}$ in water solution. The rate-limiting step of the whole process is the combination of one $\rm{H}_\rm{2}$O molecule and $^*$BHN$\rm{H}_\rm{3}$ with an energy barrier of 16.1 kcal/mol. Thus, P$\rm{t}_{1}$/Gr-O is suggested to be a promising catalyst for hydrolysis of N$\rm{H}_\rm{3}$B$\rm{H}_\rm{3}$ at room temperature.

     

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