A Multi-scale model for CO2 capture: A Nickel-based oxygen carrier in Chemical-looping Combustion

Abstract

In this work, we present a multi-scale modelling framework for the Ni-based oxygen carrier (OC) particle that can explicitly account for the complex reaction mechanism taking place on the contacting surface between gas and solid reactants in Chemical Looping Combustion (CLC). This multi-scale framework consists of a gas diffusion model and a surface reaction model. Continuum equations are used to describe the gas diffusion inside OC particles, whereas Mean-field approximation method is adopted to simulate the micro-scale events, such as molecule adsorption and elementary reaction, occurring on the contacting surface. A pure CO stream is employed as the fuel gas whereas the NiO is used as the metal oxide because it is one of the mostly used material in laboratory and pilot-scale plants. Rate constants for the micro-scale events considered in the present work were obtained from a systematic Density Functional Theory (DFT) analysis, which provides a reasonable elementary reaction kinetics and lays a solid foundation for multi-scale calculations. A sensitivity analysis on the size of intra-particle pore and the adsoprtion rate constant was conducted to assess the mass transport effects on the porous particle. The proposed multi-scale model shows reasonable tendencies and responses to changes in key modelling parameters.