Abstract
H2S selective catalytic oxidation via photocatalysis is a low-cost and efficient approach. Herein, we modeled a (CoP)4 cluster loaded melon-based carbon nitride to represent experimental cobalt phosphate cocatalyst adsorption on polymeric carbon nitride for revealing the mechanism of H2S selective catalytic oxidation to SO2 via the density functional theory (DFT) calculations. Due to the hydrogen bond effect, the calculated results show that H2S selective oxidation prefers to occur through the quasi Mars–van Krevelen (quasi-MvK) mechanism rather than Langmuir-Hinshelwood (LH) mechanism according to the thermodynamic perspective, in which quasi-MvK mechanism exhibits a favorable limiting potential of 0.26 V. Overall, this work offers a basic understanding for microscopic mechanism of H2S catalytic oxidation.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
