Ahn, Kiyong Yoo, Dong Su Prasad, D. Hari Lee, Hae-Weon Chung, Yong-Chae Lee, Jong-Ho 2024-01-20T13:34:23Z 2024-01-20T13:34:23Z 2021-09-04 2012-11 0897-4756 https://pubs.kist.re.kr/handle/201004/128735 We combined first-principles calculations with several experimental studies to investigate the complex role for high oxygen storage capacity (OSC) in multivalent Pr-doped ceria. TPR and Raman spectra were measured for confirming oxygen vacancy concentration and oxygen mobility. The coordination number was fitted via EXAFS spectra, and it was the correlated DFT calculation that has been corrected as effective U (5.3 eV) to well express the reducing state (4+ -> 3+) for both Ce and Pr elements. In our study, when Pr is incorporated into pure ceria, Pr3+ and Pr4+. ions are incorporated as majority and minority ions, respectively. Pr3+ ions play a key role to create oxygen vacancies and induce a local distortion, which improves oxygen mobility, and Pr4+ can contribute to diminishing reduction energy and a respectable OSC via the formation of an additional redox couple. English AMER CHEMICAL SOC Role of Multivalent Pr in the Formation and Migration of Oxygen Vacancy in Pr-Doped Ceria: Experimental and First-Principles Investigations Article 10.1021/cm3022424 1 CHEMISTRY OF MATERIALS, v.24, no.21, pp.4261 - 4267 CHEMISTRY OF MATERIALS 24 21 4261 4267 N scie scopus 000311239300032 2-s2.0-84869060523 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article X-RAY STORAGE CAPACITY STRUCTURAL CHARACTERISTICS SOLID-SOLUTIONS OXIDES CEO2 SPECTROSCOPY DIFFRACTION OXIDATION DYNAMICS ceria density functional calculations oxygen storage capacity solid-state ionics lattice distortion