[259] Gerstl M, Frömling T, Schintlmeister A, Hutter H and Fleig J 2011 Measurement of ¹⁸O tracer diffusion coefficients in thin yttria stabilized zirconia films *Solid State Ion.* 184 23–26

[260] Huber T M, Navickas E, Friedbacher G, Hutter H and Fleig J 2015 Apparent Oxygen uphill diffusion in La₀.₈Sr₀.₂MnO₃ thin films upon cathodic polarization *ChemElectroChem* 2 1487–94

[261] Huber T M, Navickas E, Sasaki K, Yildiz B, Tuller H, Friedbacher G, Hutter H and Fleig J 2017 Experimental design for voltage driven tracer incorporation and diffusion studies on oxide thin film electrodes *J. Electrochem. Soc.* 164 F809–14

[262] Vannier R N, Chater R J, Skinner S J, Kilner J A and Mairesse G 2003 Characterisation of the oxygen transfer in BIMEVOX membranes under applied current conditions *Solid State Ion.* 160 327–34

[263] Cohn G and Wachsman E D 2017 In-operando determination of SOFC cathode oxygen surface exchange coefficients for enhanced oxygen reduction reaction kinetics *J. Electrochem. Soc.* 164 F3035–44

[264] Islam M S, Cherry M and Catlow C R A 1996 Oxygen diffusion in LaMnO₃ and LaCoO₃ perovskite-type oxides: a molecular dynamics study *J. Solid State Chem.* 124 230–7

[265] Khan M S, Islam M S and Bates D R 1998 Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study *J. Mater. Chem.* 8 2299–307

[266] Chroneos A, Yildiz B, Tarancón A, Parfitt D and Kilner J A 2011 Oxygen diffusion in solid oxide fuel cell cathode and electrolyte materials: mechanistic insights from atomistic simulations *Energy Environ. Sci.* 4 2774–89

[267] Devanathan R, Weber W J, Singhal S C and Gale J D 2006 Computer simulation of defects and oxygen transport in yttria-stabilized zirconia *Solid State Ion.* 177 1251–8

[268] Rushton M J D, Chroneos A, Skinner S J, Kilner J A and Grimes R W 2013 Effect of strain on the oxygen diffusion in yttria and gadolinia co-doped ceria *Solid State Ion.* 230 37–42

[269] Chroneos A, Parfitt D, Kilner J A and Grimes R W 2010 Anisotropic oxygen diffusion in tetragonal La₂NiO₄ + ₈: molecular dynamics calculations *J. Mater. Chem.* 20 266–70

[270] Pramana S S et al 2016 Correlation of local structure and diffusion pathways in the modulated anisotropic oxide ion conductor CeNbO₄ 25 *J. Am. Chem. Soc.* 138 1273–9

[271] Sugiura S, Shibuta Y, Shimamura K, Misawa M, Shimojo F and Yamaguchi S 2016 Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: ab initio molecular dynamics simulation *Solid State Ion.* 285 209–14

[272] Xiao B, Yu X and Watanabe S 2019 A comparative study on the diffusion behaviors of metal and oxygen ions in metal-oxide-based resistance switches via ab initio molecular dynamics simulations *ACS Appl. Electron. Mater.* 1 585–94

[273] Robens E, Rauschen R, Kaub J, Parras J P, Kemp D, Freeman C L and De Souza R A 2022 Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite *J. Mater. Chem. A* 10 2388–97

[274] Fukushima A and Yildiz B 2010 Oxygen ion diffusivity in strained yttria stabilized zirconia: where is the fastest strain? *J. Mater. Chem.* 20 4809–19

[275] Anisimov V I, Zaanen J and Andersen O K 1991 Band theory and Mott insulators: hubbard *U* instead of Stoner *I Phys. Rev. B* 44 943–54

[276] Becke A D 1993 A new mixing of Hartree-Fock and local density-functional theories *J. Chem. Phys.* 98 1372–7

[277] Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened Coulomb potential *J. Chem. Phys.* 118 8207–15

[278] Ritzmann A M, Muñoz-García A B, Pavone M, Keith J A and Carter E A 2013 Ab Initio DFT+U analysis of oxygen vacancy formation and migration in La₁-xSrxFeO₃-δ (x = 0, 0.25, 0.50) *Chem. Mater.* 25 3011–9

[279] Wu Z, Yin W J, Wen B, Ma D and Liu L M 2023 Oxygen vacancy diffusion in rutile TiO₂: insight from deep neural network potential simulations *J. Phys. Chem. Lett.* 14 2208–14

[280] Meng J, Sheikh M S, Jacobs R, Liu J, Nachlas W O, Li X and Morgan D 2024 Computational discovery of fast interstitial oxygen conductors *Nat. Mater.* 23 1252–8

[281] Téllez H, Aguadero A, Druce J, Burriel M, Fearn S, Ishihara T, McPhail D S and Kilner J A 2014 New perspectives in the surface analysis of energy materials by combined time-of-flight secondary ion mass spectrometry (ToF-SIMS) and high sensitivity low-energy ion scattering (HS-LEIS) *J. Anal. At. Spectrom.* 29 1361–70

[282] De Ridder M, Van Welzenis R G, Brongersma H H and Kreissig U 2003 Oxygen exchange and diffusion in the near surface of pure and modified yttria-stabilised zirconia *Solid State Ion.* 158 67–77

[283] Wang M et al 2015 Identification of different oxygen species in oxide nanostructures with ¹⁷O solid-state NMR spectroscopy *Sci. Adv.* 1 e1400133

[284] Walch G, Rotter B, Brunauer G C, Esmaeili E, Opitz A K, Kubicek M, Summhammer J, Ponweiser K and Fleig J 2017 A solid oxide photoelectrochemical cell with UV light-driven oxygen storage in mixed conducting electrodes *J. Mater. Chem. A* 5 1637–49

[285] Stephens I, Thornton D, Seymour I, Shen Z, Dose W, Aguadero A, Grey C, De Volder M F L, Ryan M and Davies B 2025 Surface oxygen drives electrolyte degradation at Ni-rich battery cathodes