工程科学学报，第44卷，第X期 本文基于实验报道，构建了F掺杂的LSCF体相及 functional theory study.J Korean Ceram Soc,2015,52(5):331 表面模型，计算了最稳定(100)表面对氧气分子的 [11]Zhang M,Yang M,Hou Z F,et al.A bi-layered composite cathode 吸附性能、体内氧空位形成能及氧离子迁移活化 of LaSro2MnO3-YSZ and Lao.&Sro2MnO;-Lao4Ceo.601.s for IT- SOFCs.Electrochimica Acta,2008,53(15):4998 能的，并与未掺杂前的相应性质进行对比.结果证 [12]JiY,Kilner JA,Carolan M F.Electrical properties and oxygen 明，F离子参杂对晶格结构影响较小：较氧原子而 diffusion in yttria-stabilised zirconia (YSZ)-LaosSro2MnO 言，由于F原子得电子能力的降低，使近邻Fe原 (LSM)composites.Solid State lon,2005,176(9-10):937 子对顶位氧气分子的吸附能增强，利于后续氧还 [13]Zhao H,Huo L H.Gao S.Electrochemical properties of LSM- 原反应中氧气分子的解离；F掺杂提升了晶格中 CBO composite cathode.Power Sources,200,125(2):149 Fe-O键、Co-O键的键能，使氧空位形成能增大， [14]Qiu P,Wang A,Li J,et al.Promoted COz-poisoning resistance of 不利于氧空位的形成，掺杂过量将大幅降低氧空 Lao.sSro2MnO--coated Bao.sSrosCoo.sFeo.O cathode for intermediate temperature solid oxide fuel cells.J Power Sources 位浓度，影响阴极整体性能：F掺杂会大幅降低氧 2016,327:408 离子扩散的活化能，利于提升LSC℉阴极性能.综 [15]Vohs J M,Gorte R J.High-performance SOFC cathodes prepared 上所述，合理控制F在LSC℉中的参入量能够有效 by infiltration.Ady Mater,2009,21(9):943 提升阴极的性能，利于SOFC整体性能的提升 [16]Cui X Y,Ringer S P.On the nexus between atom probe microscopy and density functional theory simulations.Mater 参考文献 Charact,,2018,146:347 [1]Jiang S P.Advances and challenges of intermediate temperature [17]Yasuda I,Hishinuma M.Electrical conductivity and chemical diffusion coefficient of strontium-doped lanthanum manganites./ solid oxide fuel cells:A concise review.J Electrochem,2012 Solid State Chem,1996,123(2):382 18(6):479 [18]Zhang Z B,Zhu Y L,Zhong Y J,et al.Anion doping:A new [2]Liu Y F,Zhang X L,Li C J.Advances in carbon-based anode strategy for developing high-performance perovskite-type cathode materials for microbial fuel cells.Chin J Eng,2020,42(3):270 materials of solid oxide fuel cells.Ady Energy Mater,2017,7(17): (刘远峰，张秀玲，李从举.微生物燃料电池碳基阳极材料的研 1700242 究进展.工程科学学报，2020,42(3)：270) [19]Xie Y,Shi N,Huan D M,et al.A stable and efficient cathode for [3]Liu S M,Deng Z F,Xu G Z,et al.Commercialization and future fluorine-containing proton-conducting solid oxide fuel cells development of the solid oxide fuel cell (SOFC)in Europe.ChinJ ChemSusChem,2018,11(19):3423 Eg,2020,42(3):278 [20]Kresse G,Furthmuller J.Efficient iterative schemes for ab initio (刘少名，邓占锋，徐桂芝，等，欧洲固体氧化物燃料电池 total-energy calculations using a plane-wave basis set.Plrys Rev B (SOFC)产业化现状.工程科学学报，2020,42(3)：278) Condens Matter,,1996,54(16):11169 [4]Jiang Z Y,Xia C R,Chen F L.Nano-structured composite [21]Kresse G,Hafner J.Ab initio molecular-dynamics simulation of cathodes for intermediate-temperature solid oxide fuel cells via an the liquid-metal-amorphous-semiconductor transition in infiltration/impregnation technique.Electrochimica Acta,2010, germanium.Phys Rev B Condens Matter,1994,49(20):14251 55(11):3595 [22]Perdew J P,Burke K,Ernzerhof M.Generalized gradient [5]Zhang Y,Knibbe R,Sunarso J,et al.Recent progress on advanced approximation made simple.Phrys Rev Lett,1996,77(18):3865 materials for solid-oxide fuel cells operating below 500 C.Adv [23]Wang Y,Cheng H P.Oxygen reduction activity on perovskite Maer,2017,29(48):1700132 oxide surfaces:A comparative first-principles study of LaMnO:. 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