引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 56次   下载   
分享到: 微信 更多
Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane
张文华
Author NameAffiliationE-mail
张文华 中科大材料系 whhzhang@ustc.edu.cn 
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 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 to 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.
Key words:  Density functional theory (DFT), Single atom catalysis, Platinum, Oxidized graphene, Ammonia borane hydrolysis
FundProject:
Single Pt Atoms Supported on Oxidized Graphene as a Promising Catalyst for Hydrolysis of Ammonia Borane
张文华
摘要:
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 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 to 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.
关键词:  Density functional theory (DFT), Single atom catalysis, Platinum, Oxidized graphene, Ammonia borane hydrolysis
DOI:
分类号: