Highly active Fe36Co44 bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study

In this paper, Fe36Co44 nanocluster structure is used to catalyze the hydrolysis reaction of ammonia bo-rane to produce H 2 . Firstly, we complete the construction of Fe36Co44 cluster structure and calculate the electronic properties of the cluster. By comparing the adsorption process of Ammonia Borane (AB) in active sites of the cluster, which have different Effective Coordination Number (ECN), the qualitative rela-tionship between ECN and the catalytic activation of AB is clarified, and the optimal catalytic active site is obtained. Then, 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 profiles. The 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 eV) and the entire reaction is exothermic (about 0.40 eV). So, path 5 is an optimal catalytic reaction path. This study will have an important guiding significance for the study of the AB hydrolysis reaction mechanism.(c) 2022 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.