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Issue 15, 2016
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Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study

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Abstract

One of the major challenges in developing clean, environmentally friendly energy technologies such as solid oxide fuel cells (SOFCs) is performance degradation at higher temperatures. Solid oxide fuel cell (SOFC) cathode degradation in the presence of moisture is one of the major concerns. Combining computational and experimental studies provides a comprehensive picture of the interaction between moisture and lanthanum manganite based SOFC cathodes. To better understand the surface chemistry, (La, A)MnO3 (A = Ca, Sr and Ba) (001) surfaces are explored using first-principles calculations. This computational study suggests that dissociative adsorption of water molecules is favored on (La, A)O-terminated (001) surfaces. The covalently unsaturated surface terminal O atom (via strong H-bond) attracts one of the H atoms of the water molecule, with a subsequent breakup of the water molecule into H+ and OH groups. The surface should also be significantly enriched with A-site dopants under all realistic conditions, with all the three dopants driven to segregate to the surface over a wide range of TpH2O conditions. Atomic force microscopy reveals just such a segregation of dopants to the surface of doped LaMnO3, enhanced in the presence of moisture. It is hypothesized that the interplay of the resulting oxygen vacancy defects and moisture from the operating environment further drives cationic surface segregation, ultimately degrading catalytic activity. In addition to providing insights into the surface chemistry, this combined experimental and computational investigation opens pathways for designing new materials with enhanced catalytic functionality.

Graphical abstract: Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study

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Publication details

The article was received on 21 Jan 2016, accepted on 03 Mar 2016 and first published on 07 Mar 2016


Article type: Paper
DOI: 10.1039/C6TA00603E
Citation: J. Mater. Chem. A, 2016,4, 5605-5615

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    Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study

    V. Sharma, M. K. Mahapatra, S. Krishnan, Z. Thatcher, B. D. Huey, P. Singh and R. Ramprasad, J. Mater. Chem. A, 2016, 4, 5605
    DOI: 10.1039/C6TA00603E

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