First principle based rate equation (1pRE) for random pore model in Fe2O3 reduction reaction with CO
Jiaye Li,
Yang Wang,
Zhenshan Li
Abstract:The redox kinetics of the oxygen carriers are crucial in Chemical‐Looping Combustion (CLC) systems. The random pore model (RPM) was widely used to investigate the macroscale redox kinetics of oxygen carriers in previous studies, in which the reaction rate constants were obtained just by fitting the experimental data. This study presents a first principle based rate equation (1pRE) applied to the RPM to calculate the reaction rate constants directly using density functional theory (DFT). The 1pRE is integrated … Show more
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