摘要
Ammonia borane(NH_(3)BH_(3),AB)has been considered to be a promising chemical hydrogen storage material.Based on density functional theory,a series of transition metal atoms supported P_(3)C(P_(3)C_O)sheet is systematically investigated to screen out the most promising catalyst for dehydrogenation of AB.The results indicate that the Os/P_(3)C and Os/P_(3)C_O could be an efficient single atom catalyst(SACs)and the stepwise reaction pathway with free energy barrier of 2.07 and 1.54 e V respectively.Remarkably,the rate constant further quantitatively confirmed the real situation of the first step of dehydrogenation of AB on the Os/P_(3)C and Os/P_(3)C_O substrates.We found that k_(f1)at 400 K is equivalent to k_(f2)at 800 K,which greatly improves the temperature of the first step of AB dehydrogenation on P_(3)C_O.We hope this work can provide a promising method for the design of catalysts for AB dehydrogenation reactions on the surface of two-dimensional materials(2D).
基金
funded by the National Natural Science Foundation of China (No. 21603109)
the Henan Joint Fund of the National Natural Science Foundation of China (No. U1404216)
the Special Fund of Tianshui Normal University, China (No. CXJ2020-08)
the Scientific Research Program Funded by Shaanxi Provincial Education Department (No. 20JK0676)
partially supported by the postgraduate research opportunities program of HZWTECH (HZWTECH-PROP).
