Citation: Jinrong Huo, Haocong Wei, Ling Fu, Chenxu Zhao, Chaozheng He. Highly active Fe₃₆Co₄₄ bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study[J]. Chinese Chemical Letters, ;2023, 34(2): 107261. doi: 10.1016/j.cclet.2022.02.066 shu

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

Jinrong Huo ^{a, c} ,
Haocong Wei ^{a, c} ,
Ling Fu ^{d, *,} ,
Chenxu Zhao ^{b, c} ,
Chaozheng He ^{b, c, *,}

a.
School of Sciences, Xi'an Technological University, Xi'an 710021, China
b.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
c.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
d.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China

ful263@nenu.edu.cn

hecz2019@xatu.edu.cn

Received Date: 5 February 2022
Revised Date: 19 February 2022
Accepted Date: 23 February 2022
Available Online: 27 February 2022

Figures(6)

In this paper, Fe₃₆Co₄₄ nanocluster structure is used to catalyze the hydrolysis reaction of ammonia borane to produce H₂. 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 relationship 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 NH 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.
- The first-principles,
- NH₃BH₃,
- Hydrolysis reaction,
- FeCo cluster,
- Catalyst
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Highly active Fe36Co44 bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study

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