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Two-state Reaction Mechanism of the Synthesis of Ammonia in the N2/H2/Ru Systems: A Theoretical Study
  • Jingjing Wu,
  • yongcheng wang,
  • Juanxia Kang
Jingjing Wu
College of Chemistry and Chemical Engineering

Corresponding Author:[email protected]

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yongcheng wang
College of Chemistry and Chemical Engineering
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Juanxia Kang
College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China
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Ru-based catalysts show high activity and stability to produce ammonia. Herein, the two-state reaction mechanism of Ru catalyzes N2 and H2 to synthesize NH3 are theoretical studied with the density functional theory(DFT)UB3LYP methods. The spin-orbital coupling constant(Hsoc) and intersystem crossing probability(Pisc) at minimum energy crossing point(MECP) were calculated, respectively. its are: Hsoc,MECP1=508.34cm-1,P2,MECP1ISC=0.85,MECP2:Hsoc,MECP2=269.21cm-1, P2,MECP2ISC=0.27. Used energy span model to determined TOF-determining transition state(TDTS) as 3TS2-3 and TOF-determining intermediate(TDI) as 3IM9 of reaction.In addition, the charge decomposition analysis(CDA), spin population analysis and frontier molecular orbital(FMO) theory were used to analyzed reaction mechanism.
03 Sep 2020Submitted to International Journal of Quantum Chemistry
03 Sep 2020Submission Checks Completed
03 Sep 2020Assigned to Editor
04 Sep 2020Reviewer(s) Assigned