An efficient single atom catalysts Os/P_(3)C sheet for ammonia borane dehydrogenation  

作　　者：Chaozheng He Quan Zhang Jinrong Huo Ling Fu 

机构地区：[1]Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Science and Chemical Engineering,Institute of Environment and Energy Catalysis,Xi’an Technological University,Xi’an 710021,China [2]School of Sciences,Xi’an Technological University,Xi’an 710021,China [3]College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China

出　　处：《Chinese Chemical Letters》2022年第6期3281-3286,共6页中国化学快报（英文版）

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).

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).

关 键 词：Ammonia borane Two-dimensional materials DEHYDROGENATION Single atom catalyst Microkinetic model 

分 类 号：TQ116.2[化学工程—无机化工] TQ426