Abstract: Amidst the pressing demand for effective carbon capture technologies, understanding the nuanced behavior of Oxygen Carriers (OCs) like Ceria is crucial. This study employs a Density Functional Theory (DFT) analysis to probe into the interaction of syngas on the CeO2 (001) surface, which has implications for carbon capture and storage. Capitalizing on Ceria's notable characteristics as an OC in the Chemical Looping Reforming (CLR) process, this research decodes the microscopic intricacies involved during the adsorption phase. An exploration into vital parameters, including the adsorption energy and electronic properties of the Ceria surface, was conducted. The findings underscore the pivotal role of neighboring effects in determining the adsorption trajectory. While DFT computations furnish invaluable theoretical insights, it is vital to recognize that these insights stem from idealized material models and might not encompass the full spectrum of real-world experimental conditions.[1]