Microkinetic characterization of ROS-driven methane production through quantum and classical simulations

Abstract

This study unveils the the mechanism and microkinetics of ROS-driven methane production. By employing quantum and classical algorithms, we simulate and quantify potential ROS-driven methane production pathways, demonstrating their feasibility.The novelties and significance of our results are as follows:• We creatively utilise quantum algorithms to solve the microkinetic model of ROS-induced methane production. • Our study elucidates that ROS are inclined to engage in methane production pathways rather than posing a threat to non-methanogenic bacteria.