|
|||||
|
|
Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design |
|
| Authors: | Dr Lei Zhang Takumi Oishi Liuzhou Gao Shiyu Hu Linlin Yang Prof Dr Wei Li Shengjun Wu Prof Dr Rong Shang Prof Dr Yohsuke Yamamoto Prof Dr Shuhua Li Prof Dr Wei Wang Prof Dr Guxiang Zeng |
| Institution: | 1. Kuang Yaming Honors School and Institute for Brain Sciences, Nanjing University, Nanjing, 210023 China
These authors contributed equally to this work.;2. Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 7398526 Japan These authors contributed equally to this work.;3. Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210023 China;4. Kuang Yaming Honors School and Institute for Brain Sciences, Nanjing University, Nanjing, 210023 China;5. Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 7398526 Japan;6. Kuang Yaming Honors School and Institute for Brain Sciences, Institute of Biophysics, School of Physics, Nanjing University, Nanjing, 210023 China |
| Abstract: | A new efficient metal-based frustrated Lewis pair constructed by (PtBu3)2Pt and B(C6F5)3 was designed through density functional theory calculations for the catalytic dehydrogenation of ammonia borane (AB). The reaction was composed by the successive dehydrogenation of AB and H2 liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C6F5)3 moiety. Two equivalents of H2 were predicted to be liberated from each AB molecule. The generation of the second H2 is the rate-determining step, with a Gibbs energy barrier and reaction energy of 27.4 and 12.8 kcal/mol, respectively. |
| Keywords: | ammonia borane catalysis dehydrogenation frustrated Lewis pair theoretical prediction |