Highly active Fe_(36)Co_(44) bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study

作     者：Jinrong Huo Haocong Wei Ling Fu Chenxu Zhao Chaozheng He Jinrong Huo;Haocong Wei;Ling Fu;Chenxu Zhao;Chaozheng He

作者机构：School of SciencesXi'an Technological UniversityXi'an 710021China Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesSchool of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China Institute of Environmental and Energy CatalysisSchool of Materials Science and Chemical EngineeringXi'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：2023年第34卷第2期

页      面：550-556页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：funded by the Scientific Research Program Funded by Shaanxi Provincial Education Department (No. 20JK0676) the National Supercomputing Center in Zhengzhou partially supported by the postgraduate research opportunities program of HZWTECH (No. HZWTECH-PROP) 

主　　题：The first-principles NH_(3)BH_(3) Hydrolysis reaction FeCo cluster Catalyst 

摘      要：In this paper,Fe_(36)Co_(44)nanocluster structure is used to catalyze the hydrolysis reaction of ammonia borane to produce H_(2).Firstly,we complete the construction of Fe_(36)Co_(44)cluster structure and calculate the electronic properties of the *** comparing the adsorption process of Ammonia Borane (AB) in active sites of the cluster,which have different Effective Coordination Number (ECN),the qualitative relationship between ECN and the catalytic activation of AB is clarified,and the optimal catalytic active site is ***,from the perspective of different reaction paths,we study the hydrolysis reaction of AB in multiple paths,and obtain 5 different reaction paths and energy *** calculation results show that in the case of N–H bond priority break (path 5),the reaction has the minimum rate-determining step (RDS) barrier (about 1.02 e V) and the entire reaction is exothermic (about 0.40 e V).So,path 5 is an optimal catalytic reaction *** study will have an important guiding significance for the study of the AB hydrolysis reaction mechanism.