Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts

In recent times, the theoretical prediction of catalytic efficiency is of utmost urgency. With the advent of density functional theory (DFT), reliable computations are possible that delineate a quantitative aspect of the study. To this state-of-the-art approach, valuable incorporation would be a tool that can acknowledge the efficiency of a catalyst. In the current work, we developed a method, the efficiency conceptualization model (ECM), that utilizes the quantum mechanical tool to achieve efficiency in terms of turnover frequency (TOF). For the convenience of comparison, all calculations and relations were implemented under the experimental conditions of temperature, pressure, and pH. In the current work, ECM will be executed for the water-oxidation reaction with twenty-six experimentally synthesized transition metal catalysts. The results suggest that the iron (Fe)-based catalysts (MWOC-16, MWOC-17, and MWOC-18) are highly active catalysts and therefore can withstand for more time in the catalytic cycle. Our results conclude that the iridium (Ir) based catalysts MWOC-23 and MWOC-24 report the highest computed turnover number, τ_(computed TON )^0of 5113 and 5612 against the highest experimental TON, τ_experimental of 2000 and 1200 respectively, whereas MWOC-19 has the lowest computed TON (τ_(computed TON )^0= 264, τ_experimental= 16) among the chosen catalysts and thereby is successful in corroborating the previous experimental results.