First principles analysis of oxygen vacancy formation and migration in Sr₂BMoO₆ (B = Mg, Co, Ni)

Abstract

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

“…[15][16][17][18][19][20] Bivalent alkaline metals and transition metals (TM) were employed to substitute the Mo cations to generate double perovskites (e.g., Sr 2 MgMoO 6 , Sr 2 NiMoO 6 and Sr 2 CoMoO 6 ), which were used as the sulfur tolerant anode of IT-SOFCs. [21][22][23][24] Moreover, the trivalent Fe cation doped SrMoO 3 shows excellent catalytic capacity and oxygen ionic conductivity as a consequence of the mixedvalence of Mo 5+ /Mo 6+ and Fe 3+ /Fe 4+ , which were employed as both the anode and cathode for IT-SOFCs. [25][26][27][28] Likewise, the Crdoped SrMoO 3 is gradually attracting attention in the eld of IT-SOFCs anodes and rechargeable Li-air battery cathodes.…”

Redox Stable Electrode Material of Symmetrical Solid Oxide Fuel Cells

“…[18,19] Furthermore, the catalytic activity of perovskite oxides is mainly influenced by B-site cations. [20,21] Peña-Martínez et al conducted an in-depth study on the influence of Bsite cations in oxides composed of La0.75Sr0.25Cr0.5X'0.5O3 (X '= Mn, Fe and Al) on electrode performance in SSOFCs. [22] Research has found that the performance of Mn doped anode oxides is higher than that of Fe and Al.…”

Half-metallic double perovskite oxides: recent developments and future perspectives

“…150,151 In addition, the absorption peak observed at 670 nm may have originated from the d–d electron transition of Fe 3+ or from the charge transfer transition between the interacting ions via the Fe 3+ + Fe 3+ → Fe 4+ + Fe 2+ reaction. 152–154 Based on the absorption spectrum, the indirect band gaps of the SFMO sample were determined to be 1.84 and 1.85 eV, respectively, which permit the absorption of visible light.…”