Study on Carbon - Oxygen Catalytic Combustion Mechanism based on Density Functional Theory

摘要

Catalytic combustion is an important technique for utilization of fossil fuels, and the research on catalytic combustion mechanism could provide theoretical basis for the selection of catalyzer. In this paper, we adopt the Ni catalyst to promote the oxidation combustion reaction, and carry out study on carbon - oxygen catalytic combustion mechanism based on density functional theory. The result suggests that Ni catalyst could significantly improve the carbon - oxygen catalytic combustion performance.