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Abstract Due to its exceptional oxygen storage/release capabilities, excellent catalytic activity, and selectivity, the single-atom Pt 1 /CeO 2 catalyst has demonstrated significant research prospects and development promise in fuel cell applications. Investigating how the Pt 1 /CeO 2 system behaves in oxygen-poor environments has become a focal point of current research. In the present work, the formation of oxygen vacancies as well as their impact on the stability of Pt adsorption in different Pt 1 /CeO 2 systems under oxygen-poor conditions is systematically investigated. The research findings indicate that the ease of oxygen vacancy formation is primarily dictated by the structure of the Pt 1 /CeO 2 system, with a higher propensity in low-stability systems (Pt OB /CeO 2 , Pf CeT /CeO 2 , Pt OT /CeO 2 ). Oxygen vacancies tend to form away from Pt positions (at the 2NN positions). Oxygen-poor and high-temperature environments promote the formation of oxygen vacancies in Pt 1 /CeO 2 systems. Furthermore, in low-stability systems, oxygen vacancies, through adjustments to the system’s electronic structure, such as increasing the quantity of Ce 3+ polarons and the transferred charge amount of Pt atoms, significantly enhance the adsorption strength of Pt atoms. This study aims to offer new insights and avenues for the design of fuel cell catalysts, promoting practical applications and development in fuel cells.
Yan et al. (Sat,) studied this question.
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