Mechanism study on carbon atom growth on different Ni facets in CO2 reforming reaction

In order to achieve the industrial application on dry reforming of methane (DRM), it is crucial to design and develop low-cost, highly active, and stable catalysts. In this study, based on density functional theory (DFT), adsorption models of carbon atoms on four different Ni -based catalyst surfaces are constructed to investigate the process of adsorption onto O* and growth mechanism of carbon atoms Cn(n = 1-6) on different surfaces, aiming to explore the differences in carbon-resistance performance of Ni -based catalyst surfaces. It is found that carbon atom growth on flat surface occurs mainly through ring-chain combination, while on step surface, chain growth is dominant. In general, carbon is more prone to form on step surface rather than flat surface. This study reveals the growth mechanism of carbon atoms on different Ni facets at the atomic level, providing guidance for the development of high -performance Ni -based reforming catalysts.