Citation: Jing-Jing WU, Yong-Cheng WANG, Juan-Xia KANG. Two-State Reaction Mechanism Ammonia Synthesis from of N₂ and H₂ Catalyzed by Ru[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(9): 1536-1546. doi: 10.11862/CJIC.2021.184 shu

Two-State Reaction Mechanism Ammonia Synthesis from of N₂ and H₂ Catalyzed by Ru

College of Chemistry and Chemical Engineering, Northwest Normal University, LanZhou 730070, China

Corresponding author: Yong-Cheng WANG, ycwang@163.com; Wangyc@nwnu.edu.com.cn
Received Date: 31 January 2021
Revised Date: 25 June 2021

Figures(12)

The two-state reaction mechanism of NH₃ synthesis from N₂ and H₂ catalyzed by Ru are theoretical studied on the singlet, triplet and quintet potential energy surface, and the density functional theory (DFT) UB3LYP methods was used, which is a typical two-state reaction. We calculated spin-orbital coupling constant (H_soc) and intersystem crossing probability (P^ISC) at minimum energy crossing point (MECP) respectively, for MECP1:H_soc=508.34 cm^-1, P₂^ISC=0.85; for MECP9:H_soc=269.21 cm^-1, P₂^ISC=0.27. We used energy span model to determine that turnover frequency (TOF)-determining transition state (TDTS) of the reaction is ³TS2-3 and TOF-determining intermediate (TDI) of the reaction is ³IM9.
- synthetic ammonia,
- two-state reaction,
- spin-orbital coupling,
- intersystem crossing probability,
- minimum energy crossing point
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Two-State Reaction Mechanism Ammonia Synthesis from of N2 and H2 Catalyzed by Ru

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Two-State Reaction Mechanism Ammonia Synthesis from of N₂ and H₂ Catalyzed by Ru