MaxKinEff: A Collision Theory-Based Approach for Analyzing Turnover Frequency and Turnover Number in Catalytic Processes.
Chem Asian J
; : e202400674, 2024 Aug 12.
Article
in En
| MEDLINE
| ID: mdl-39135419
ABSTRACT
The efficiency of catalysts relies on comprehending the underlying kinetics that govern their performance. Under the steady-state regime, the "rate" is referred to as the turnover frequency, where the reaction rate is first order with respect to catalysts. Here, we introduce the Maximum Kinetic Efficiency (MaxKinEff ) model, grounded in collision theory, to predict efficiency based on maximum turnover frequency, ð¤max TOF0 and maximum turnover number, ðmax TON0. The model was applied to molecular water oxidation using twenty-six transition metal catalysts from the first (3d), second (4d), and third (5d) rows. A thorough investigation reveals that [Ru(pda)(Br-py)2] (pda = 1,10-phenanthroline-2,9-dicarboxylate; Py = pyridinophane) exhibits a notable ð¤max TOF0 of 1176.87 × 10-5 s-1 due to its larger collision diameter (σð
ð¶) and lower activation energy (Eð). Importantly, the trend in the computed ðmax TON0 values aligns with experimental TON, ðexperimental TON validating the model's accuracy. For instance, [Cp∗Ir(κ2-N,O)NO3] is identified by MaxKinEff as a standout performer, with the normalized maximum computed TON, ðmax TON0 resembling the experimental TON, ðexperimental TON = 2000.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Chem Asian J
Year:
2024
Document type:
Article
Affiliation country:
India