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

作     者：Chaozheng He Quan Zhang Jinrong Huo Ling Fu Chaozheng He;Quan Zhang;Jinrong Huo;Ling Fu

作者机构：Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesSchool of Materials Science and Chemical EngineeringInstitute of Environment and Energy CatalysisXi’an Technological UniversityXi’an 710021China School of SciencesXi’an Technological UniversityXi’an 710021China College of Resources and Environmental EngineeringTianshui Normal UniversityTianshui 741001China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2022年第33卷第6期

页      面：3281-3286页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

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). 

主　　题：Ammonia borane Two-dimensional materials Dehydrogenation Single atom catalyst Microkinetic model 

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).