Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane

Hong Wu; Qi quan Luo; Rui qi Zhang; Wen hua Zhang; Jin long Yang

doi:10.1063/1674-0068/31/cjcp1804063

Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane

Hong Wu, Qi quan Luo, Rui qi Zhang, Wen hua Zhang^*, Jin long Yang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

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 produce *BH(OH)NH₃. The second H₂O molecule attacks *BH(OH)NH₃ to form *BH(OH)(H₂O)NH₃ and the breaking of O−H bond pointing to the plane of Pt₁/Gr-O results in the desorption of BH(OH)₂NH₃. The second hydrogen molecule is produced from two hydrogen atoms coming from two H₂O molecules and Pt₁/Gr-O is recovered after the releasing of hydrogen molecule. The third hydrogen molecule is generated by the further hydrolysis of BH(OH)₂NH₃ in water solution. The rate-limiting step of the whole process is the combination of one H₂O molecule and *BHNH₃ 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.

Original language	English
Pages (from-to)	641-648
Number of pages	8
Journal	Chinese Journal of Chemical Physics
Volume	31
Issue number	5
DOIs	https://doi.org/10.1063/1674-0068/31/cjcp1804063
Publication status	Published - 1 Oct 2018

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title = "Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane",

abstract = "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 produce *BH(OH)NH3. The second H2O molecule attacks *BH(OH)NH3 to form *BH(OH)(H2O)NH3 and the breaking of O−H bond pointing to the plane of Pt1/Gr-O results in the desorption of BH(OH)2NH3. The second hydrogen molecule is produced from two hydrogen atoms coming from two H2O molecules and Pt1/Gr-O is recovered after the releasing of hydrogen molecule. The third hydrogen molecule is generated by the further hydrolysis of BH(OH)2NH3 in water solution. The rate-limiting step of the whole process is the combination of one H2O molecule and *BHNH3 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.",

author = "Hong Wu and Luo, {Qi quan} and Zhang, {Rui qi} and Zhang, {Wen hua} and Yang, {Jin long}",

note = "Publisher Copyright: {\textcopyright} 2018 Chinese Physical Society.",

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AU - Wu, Hong

AU - Luo, Qi quan

AU - Zhang, Rui qi

AU - Zhang, Wen hua

AU - Yang, Jin long

PY - 2018/10/1

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N2 - 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 produce *BH(OH)NH3. The second H2O molecule attacks *BH(OH)NH3 to form *BH(OH)(H2O)NH3 and the breaking of O−H bond pointing to the plane of Pt1/Gr-O results in the desorption of BH(OH)2NH3. The second hydrogen molecule is produced from two hydrogen atoms coming from two H2O molecules and Pt1/Gr-O is recovered after the releasing of hydrogen molecule. The third hydrogen molecule is generated by the further hydrolysis of BH(OH)2NH3 in water solution. The rate-limiting step of the whole process is the combination of one H2O molecule and *BHNH3 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.

AB - 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 produce *BH(OH)NH3. The second H2O molecule attacks *BH(OH)NH3 to form *BH(OH)(H2O)NH3 and the breaking of O−H bond pointing to the plane of Pt1/Gr-O results in the desorption of BH(OH)2NH3. The second hydrogen molecule is produced from two hydrogen atoms coming from two H2O molecules and Pt1/Gr-O is recovered after the releasing of hydrogen molecule. The third hydrogen molecule is generated by the further hydrolysis of BH(OH)2NH3 in water solution. The rate-limiting step of the whole process is the combination of one H2O molecule and *BHNH3 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.

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Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane

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