Density functional theory study on oxygen adsorption in LaSrCoO4: An extended cathode material for solid oxide fuel cells

Solid oxide fuel cell (SOFC) is one of the most promising technologies for a clean and secure source of energy in future due to its high energy efficiency and outstanding fuel flexibility. The search for new materials operating at low-temperature in order to make SOFCs economically competitive is a great challenge facing us today. In this report, atomistic computer simulation based on density functional theory (DFT) has been used to predict the formation of oxygen vacancy and the strong oxygen adsorption kinetics mechanisms in LaSrCoO4. The optimal adsorption configurations as well as the adsorption energies for oxygen molecule adsorption on various sites of LaSrCoO4 (0 1 0) surface were derived. Furthermore, a strong hybridization between Co and O and shorter Co–O bond length for molecular adsorption were obtained by analysis of density of states. The calculated results imply that LaSrCoO4 could serve as possible cathode material due to its low formation and migration energies of oxygen vacancies. Highlights ► The oxygen vacancy can be easily formed in both bulk LaSrCoO4 and LaSrCoO4 (0 1 0) surface by the DFT calculation. ► The adsorbed intermediates on the perfect surface are energetically less favorable than defect surface. ► The Co site is most preferred with an adsorption energy of 3.099 (super) and 5.425 (per) eV.