Water-gas shift (WGS) reaction is a crucial step for the industrial production of hydrogen or upgrading the hydrogen generated from fossil or biomass sources by removing the residual CO. However, current industrial catalysts for this process, comprising Cu/ZnO and Fe2O3-Cr2O3, suffer from safety or environmental issues. In the past decades, ceria-based materials have attracted wide attention as WGS catalysts due to their abundant oxygen vacancies and tunable metal-support interaction. Strategies through engineering the shape or crystal facet, size of both metal and ceria, interfacial-structure, etc., to alter the performances of ceria-based catalysts have been extensively studied. Additionally, the developments in the in situ techniques and DFT calculations are favorable for deepening the understanding of the reaction mechanism and structure-function relationship at the molecular level, comprising active sites, reaction path/intermediates, and inducements for deactivation. This article critically reviews the literature on ceria-based catalysts toward the WGS reaction, covering the fundamental insight of the reaction path and development in precisely designing catalysts.