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Alkali metal‐oxygen batteries possess a higher specific capacity than alkali‐ion batteries and stand out as the most competitive next‐generation energy source. The core reaction mechanism of the battery is mainly the formation of alkali metal oxide during the discharge process and the decomposition of these oxides during the charge process. A large number of researchers have devoted themselves to seeking promising catalysts for the reaction. Two‐dimensional Nb2O5 was discovered to be a highly potential catalyst that can promote the reaction of alkali‐metal‐oxygen batteries, but few studies focus on it. In this study, the catalytic performance of both pristine Nb2O5 and oxygen‐deficiency modified Nb2O5 was investigated. Furthermore, the effect of oxygen defects on catalytic performance was analyzed from multiple angles, namely, the reaction mechanism, d‐band center theory, and the diffusion behavior of alkali metals. The exploration revealed the microscopic mechanism of oxygen deficiency affecting the alkali‐metal battery reaction and provided a theoretical basis for quantitatively changing the d‐band center of the catalyst through oxygen deficiency to ultimately change the performance of the catalyst. [ABSTRACT FROM AUTHOR]