Control on the Copper Valence and Properties by Oxygen Content Adjustment in the LaCuO3−System (0≤y≤0.5)

Computational study of the mixed B-site perovskite SmBxCo1−xO3−d(B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes

“…Comparing the oxygen vacancy formation energies with respect to undoped SmCoO 3 (2.08 eV), Co-site doping with B does not markedly lower E f , except when doped with Cu, and at x Ni 4 0.75. The calculated oxygen vacancy formation energies for Ni-and Cu-doped SmCoO 3 (Table 3, and Table S7 in ESI †) indicate -in agreement with experimental studies 15,24,26,27 that only SmNi x Co 1Àx O 3Àd and SmCu x Co 1Àx O 3Àd lead to meaningful reduction in the V O formation energy at higher dopant concentrations. As such, these systems are expected to be oxygen-deficient at IT-SOFC operating temperatures and oxygen partial pressures.…”

“…The lack of experimental data for SmCuO 3 and SmNiO 3 meant that we could not calculate their respective phase diagrams, although it has been reported that both materials are unstable under high partial oxygen pressures. 24,26,27 As such, for ease of comparison Dm O = À0.5 eV has been used for all materials and concentrations, and we have assumed that the ensuing error for SmFeO 3 is negligible for the purpose of this discussion. 13,48 However, we have considered Dm O = 0 for SmMn 0.75 Co 0.25 O 3Àx , since its stoichiometry is closer to SmMnO 3 than it is to SmCoO 3 .…”

“…Previous computational research has focused on SmFeO 3 17-20 and SmMnO 3 21,22 whereas computational information on SmNiO 3 and SmCuO 3 is scarce. [23][24][25][26][27] However, experimental studies exist, providing the basis for this study, 15,[28][29][30] where both Ni and Cu are proposed to readily decrease the TEC in SOFC cathodes, and to be possible dopants in SmCoO 3 . 14,25 Taking into account previous work and the promise of SmCoO 3 as an IT-SOFC cathode material, here we present a systematic study on the doping of SmCoO 3 with Mn, Fe, Ni, and Cu at different concentrations, as well as the fully substituted SmBO 3 pseudo-cubic structures.…”

3D strain-induced superconductivity in La 2 CuO 4+δ using a simple vertically aligned nanocomposite approach

“…We chose LaCuO 3 as a strain-controlling phase because it will not poison La 2 CuO 4+δ and contains the same chemical constituents. In addition, because LaCuO 3 contains Cu 3+ , it can act as an oxidizing source to dope La 2 CuO 4+δ ( 34 ). Under the film growth conditions, LaCuO 3 will most likely be in the composition range, LaCuO 3–δ , 0 < δ < 0.5, which will make it antiferromagnetic ( 35 , 36 ).…”

“…STO was chosen as the substrate as it has a perovskite structure similar to that of 113, and so, 113 will be epitaxially stabilized on STO. 113 has a tetragonal structure ( a = 3.8189 Å; c = 3.97268 Å; unit cell volume, 57.993 Å 3 ) when it is fully oxidized ( 34 – 36 ). Because c is most closely matched to a of STO ( a = 3.905 Å), the films are expected to grow with the out-of-plane a axis, giving a axis–oriented 113 films ( a -113).…”