Zhang Lei, Oishi Takumi, Gao Liuzhou, Hu Shiyu, Yang Linlin, Li Wei, Wu Shengjun, Shang Rong, Yamamoto Yohsuke, Li Shuhua, Wang Wei, Zeng Guxiang
Kuang Yaming Honors School and Institute for Brain Sciences, Nanjing University, Nanjing, 210023, China.
Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 7398526, Japan.
Chemphyschem. 2020 Dec 2;21(23):2573-2578. doi: 10.1002/cphc.202000661. Epub 2020 Nov 13.
A new efficient metal-based frustrated Lewis pair constructed by (P Bu ) Pt and B(C F ) 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 H liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C F ) moiety. Two equivalents of H 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.
通过密度泛函理论计算，设计了一种由（P Bu）Pt和B（C F）构建的新型高效金属基受阻路易斯对，用于氨硼烷（AB）的催化脱氢反应。该反应由AB的连续脱氢和H的释放组成，通过Pt(0)中心和B（C F）部分的协同作用发生。预计每个AB分子会释放两当量的H。第二个H2的生成是速率决定步骤，吉布斯能垒和反应能量分别为27.4和12.8千卡/摩尔。
