Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design
Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design
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Pt(0)/硼烷受阻路易斯对介导的氨硼烷催化脱氢：理论设计
DOI：
10.1002/cphc.202000661
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发表时间：
2020
期刊：
影响因子：
2.9
通讯作者：
Zeng Guxiang
中科院分区：
文献类型：
--
作者：
Zhang Lei;Oishi Takumi;Gao Liuzhou;Hu Shiyu;Yang Linlin;Li Wei;Wu Shengjun;Shang Rong;Yamamoto Yohsuke;Li Shuhua;Wang Wei;Zeng Guxiang
通过密度泛函理论计算，设计了一种由（PtBu 3）2 Pt和B（C6 F5）3构成的新型金属基阻挫刘易斯对，用于氨硼烷（AB）的催化脱氢反应.该反应是由AB的脱氢和H2的释放组成的，这是通过Pt（0）中心和B（C6 F5）3部分的协同作用实现的.预测每个AB分子释放2当量的H2。第二个H2的生成是速率决定步骤，吉布斯能垒和反应能分别为27.4和12.8 kcal/mol。
A new efficient metal‐based frustrated Lewis pair constructed by (PtBu3)2Pt and B(C6F5)3was 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 H2liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C6F5)3moiety. Two equivalents of H2were 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.