FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993399250> ?p ?o ?g. }

• W1993399250 abstract "$text{La}B{text{O}}_{3}$ ($B=text{Mn}$, Fe, Co, and Ni) perovskites form a family of materials of significant interest for cathodes of solid oxide fuel cells (SOFCs). In this paper ab initio methods are used to study both bulk and surface properties of relevance for SOFCs, including vacancy formation and oxygen binding energies. A thermodynamic approach and the density functional theory plus $U$ method are combined to obtain energies relevant for SOFC conditions ($Tensuremath{approx}800text{ }ifmmode^circelsetextdegreefi{}text{C}$, $P{text{O}}_{2}ensuremath{approx}0.2text{ }text{atm}$). The impact of varying ${U}_{text{eff}}$ $({U}_{text{eff}}=Uensuremath{-}J)$ on energy and electronic structure is explored in detail and it is shown that optimal ${U}_{text{eff}}$ values yield significantly better agreement with experimental energies than ${U}_{text{eff}}=0$ (which corresponds to the standard generalized gradient approximation). $text{La}B{text{O}}_{3}$ oxygen vacancy formation energies are predicted to be in the order $text{Fe}gtext{Mn}gtext{Co}gtext{Ni}$ (where the largest implies most difficult to form a vacancy). It is shown that (001) $B{text{O}}_{2}$ terminated surfaces have 1--2 eV lower vacancy formation energies and therefore far higher vacancy concentrations than the bulk. The stable surface species at low temperature are predicted to be the superoxide $text{O}_{2}{}^{ensuremath{-}}$ for $B=text{Mn}$, Fe, Co and a peroxide $text{O}_{2}{}^{2ensuremath{-}}$ with a surface oxygen for $B=text{Ni}$. Entropy effects are predicted to stabilize the monomer oxygen surface state for all $B$ cations at higher temperatures. Overall oxygen coverage of the (001) $B{text{O}}_{2}$ surface is predicted to be quite low at SOFC operating conditions. These results will aid in understanding the oxygen reduction reaction on perovskite SOFC cathodes." @default.
• W1993399250 created "2016-06-24" @default.
• W1993399250 creator A5017096774 @default.
• W1993399250 creator A5028372112 @default.
• W1993399250 creator A5061812172 @default.
• W1993399250 creator A5083668074 @default.
• W1993399250 date "2009-12-01" @default.
• W1993399250 modified "2023-10-03" @default.
• W1993399250 title "<i>Ab initio</i>energetics of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mtext>La</mml:mtext><mml:mi>B</mml:mi><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>001</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>(<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>B</mml:mi><mml:mo>=</mml:mo><mml:mtext>Mn</mml:mtext></mml:mrow></…" @default.
• W1993399250 cites W1510348816 @default.
• W1993399250 cites W1518698435 @default.
• W1993399250 cites W1538768954 @default.
• W1993399250 cites W1644950776 @default.
• W1993399250 cites W1966156734 @default.
• W1993399250 cites W1966641186 @default.
• W1993399250 cites W1966828953 @default.
• W1993399250 cites W1972953571 @default.
• W1993399250 cites W1977696859 @default.
• W1993399250 cites W1977700257 @default.
• W1993399250 cites W1979544533 @default.
• W1993399250 cites W1981368803 @default.
• W1993399250 cites W1981597721 @default.
• W1993399250 cites W1983675380 @default.
• W1993399250 cites W1985628158 @default.
• W1993399250 cites W1986731219 @default.
• W1993399250 cites W1988139604 @default.
• W1993399250 cites W1999732190 @default.
• W1993399250 cites W2004333877 @default.
• W1993399250 cites W2005323992 @default.
• W1993399250 cites W2014181887 @default.
• W1993399250 cites W2014449079 @default.
• W1993399250 cites W2019116941 @default.
• W1993399250 cites W2021580770 @default.
• W1993399250 cites W2022085321 @default.
• W1993399250 cites W2022298832 @default.
• W1993399250 cites W2026781012 @default.
• W1993399250 cites W2027606806 @default.
• W1993399250 cites W2027776672 @default.
• W1993399250 cites W2032149933 @default.
• W1993399250 cites W2033599281 @default.
• W1993399250 cites W2033693911 @default.
• W1993399250 cites W2035176031 @default.
• W1993399250 cites W2036113194 @default.
• W1993399250 cites W2037610438 @default.
• W1993399250 cites W2038557631 @default.
• W1993399250 cites W2043691039 @default.
• W1993399250 cites W2046197431 @default.
• W1993399250 cites W2052567281 @default.
• W1993399250 cites W2055245392 @default.
• W1993399250 cites W2058486801 @default.
• W1993399250 cites W2060579551 @default.
• W1993399250 cites W2060937228 @default.
• W1993399250 cites W2061491001 @default.
• W1993399250 cites W2063083439 @default.
• W1993399250 cites W2069019655 @default.
• W1993399250 cites W2070749167 @default.
• W1993399250 cites W2071917176 @default.
• W1993399250 cites W2071937493 @default.
• W1993399250 cites W2075692879 @default.
• W1993399250 cites W2076312689 @default.
• W1993399250 cites W2076543093 @default.
• W1993399250 cites W2080154440 @default.
• W1993399250 cites W2082095603 @default.
• W1993399250 cites W2083222334 @default.
• W1993399250 cites W2086310984 @default.
• W1993399250 cites W2087805714 @default.
• W1993399250 cites W2094121649 @default.
• W1993399250 cites W2095232930 @default.
• W1993399250 cites W2097702442 @default.
• W1993399250 cites W2108157609 @default.
• W1993399250 cites W2113726030 @default.
• W1993399250 cites W2114602707 @default.
• W1993399250 cites W2118957597 @default.
• W1993399250 cites W2119878757 @default.
• W1993399250 cites W2136054061 @default.
• W1993399250 cites W2142720975 @default.
• W1993399250 cites W2151558966 @default.
• W1993399250 cites W2151800339 @default.
• W1993399250 cites W2157058142 @default.
• W1993399250 cites W2165589187 @default.
• W1993399250 cites W2169904128 @default.
• W1993399250 cites W2314815305 @default.
• W1993399250 cites W2315669486 @default.
• W1993399250 cites W2322742961 @default.
• W1993399250 cites W27556828 @default.
• W1993399250 doi "https://doi.org/10.1103/physrevb.80.224101" @default.
• W1993399250 hasPublicationYear "2009" @default.
• W1993399250 type Work @default.
• W1993399250 sameAs 1993399250 @default.
• W1993399250 citedByCount "371" @default.
• W1993399250 countsByYear W19933992502012 @default.
• W1993399250 countsByYear W19933992502013 @default.
• W1993399250 countsByYear W19933992502014 @default.
• W1993399250 countsByYear W19933992502015 @default.
• W1993399250 countsByYear W19933992502016 @default.
• W1993399250 countsByYear W19933992502017 @default.
• W1993399250 countsByYear W19933992502018 @default.
• W1993399250 countsByYear W19933992502019 @default.
• W1993399250 countsByYear W19933992502020 @default.
• W1993399250 countsByYear W19933992502021 @default.

• next