La2BO4(B∶B位元素)系列混合导体掺杂成份优化规律研究

无机材料学报, 2013, 28(8): 841-846. doi: 10.3724/SP.J.1077.2013.12589

La2BO4(B∶B位元素)系列混合导体掺杂成份优化规律研究

任玉梅 ^1, , 陈宁 ^2, , 赵海雷 ^3, , 王丽君 ^4, , 李福燊 ^5,

1.北京科技大学材料科学与工程学院,北京,100083

2.北京科技大学材料科学与工程学院,北京,100083

3.北京科技大学材料科学与工程学院,北京,100083

4.北京科技大学材料科学与工程学院,北京,100083

5.北京科技大学材料科学与工程学院,北京,100083

基金项目: 国家重点基础研究发展计划(2012CB215405) National Key Basic Research and Development Program of China(2012CB215405)

关键词：第一性原理 , 结合能 , 材料优化设计 , 材料基因组计划

Theoretical Research on Optimization Dopant Regulation of La2BO4(B∶B-site Element) Series Mixed Conductor Materials

Keywords： first-principles , binding energy , optimized design of materials , MGI

基于材料基因组计划(MGI)研究方式,利用密度泛函理论(DFT)的第一性原理的总能量计算方法,以K2NiF4型La2BO4(B∶B位元素)相关的几种相结构为计算模型,针对4～6周期48种B位金属元素替换,进行几何优化的总能量计算,得到这些相关虚拟相结构的结合能随元素的变化规律.通过层状相La2BO4与立方相LaBO3的比较,着重讨论了一些重要B位元素(Fe、Co、Ni、Cu、Zn、Se)对稳定La2BO4复合氧化物相稳定性的影响作用和趋势.结合相关的实验数据,进一步讨论了掺杂B位元素的优化稳定区域.本定量分析方法为此类材料的合成和成份优化设计提供了一种行之有效的分析方法.

参考文献

[1]	Kharton V V,Viskup A P,Naumovich E N,et al.Oxygen ion transport in La2NiO4-based ceramics.Journal of Materials Chemistry,1999,9:2623-2639.
[2]	Vashook V V,Yushkevich I I,Kokhanovsky L V,et al.Composition and conductivity of some nickelates.Solid State Ionics,1999,119:23-30.
[3]	Li S,Zhang D D,Sun J C.Synthesis and Electrical Conductivity of Novel Perovskite.Like Cathode Materials.The 29th Academic Annual Meeting of Chemistry and Physical Power,Guangzhou,2009:238-239.
[4]	Zhang H,Jin J,Yu G Y,et al.Nonstoichiometry and oxygen permeability in La2NiO4+δ.Chinese Journal of Inorganic Chemistry,2000,16(6):911-915.
[5]	Li Q,Fan Y,Sun L P,et al.Preparation and electrochemical properties of composite cathode La1.6Sr0.4NiO4-Ce0.9Gd0.1O1.9 for IT-SOFC.Chinese Journal of Inorganic Chemistry,2007,23(2):300-304.
[6]	Pay attention to material genome initialive.Materials China,2012,2:61.
[7]	White A.The materials genome initiative:one year on.Materials Research Society Bulletin,2012,37:715-716.
[8]	Huang D P,Xu Q,Chen W,et al.Sintering,microstructure and conductivity La2NiO4+δ ceramic.Ceramics International,2008,34(3):651-655.
[9]	Kharton V V,VisKup A P,Kovalevsky A V,et al.Ionic transport in oxygen-hyperstoichiometric phases with K2NiF4-type structure.SolidState Ionics,2001,143(3/4):337-353.
[10]	Kharton V V,Yaremchenko A A,Tsipis E V,et al.Characterization of mixed-conducting La2Ni0.9Co0.1O4+δ membranes for dry methane oxidation.Applied Catalysis A,2004,261(1):25-35.
[11]	Kharton V V,Yaremchenko A A,Shaula A L,et al.Transport properties and stability of Ni-containing mixed conductors with perovskite-and K2NiF4-type structure.Solid State Chemistry,2004,177(1):26-37.
[12]	Shaw C K M.Mass Transport in Mixed Conducting Perovskite Related Oxides.The'se de Doctorat,Universite' de Londres,2001.
[13]	Aguadero A,Alonso J A,Fern'andez-D'iaz M T,et al.In situ high temperature neutron powder diffraction study of La2Ni0.6Cu0.4O4+δ in air:correlation with the electrical behaviour.Journal of Power Sources,2007,169(1):17-24.
[14]	Aguadero A,Alonso J A,Escudero M J,et al.Evaluation of the La2Ni1-xCuxO4+δ system as SOFC cathode material with 8YSZ and LSGM as electrolytes.Solid State Ionics,2008,179(11/12):393-400.
[15]	Boehm E.Les Nickelates A2MO4+δ Nouveaux Mate'riaux de Cathode Pour Piles a' Combustible SOFC Moyenne Temperature.The'se de Doctorat,Universite' de Bordeaux I,2002.
[16]	Khartona V V,Tsipis E V,Yaremchenko A A,et al.Surface-limited oxygen transport and electrode properties of La2Ni0.8Cu0.2O4+δ.Solid State Ionics,2004,166(1/2):327-337.
[17]	Li C,Yu G Y,Yang N R.Supported dense oxygen permeating membrane of mixed conductor La2Ni0.8Fe0.2O4+δ prepared by Sol-Gel method.Separation and Purification Technology,2003,32(1/2/3):335-339.
[18]	Tsipisa E V,Naumovich E N,Shaula A L,et al.Oxygen nonstoichiometry and ionic transport in La2Ni(Fe)O4+δ.Solid State Ionics,2008,179:57-60.
[19]	Kharton V V,Tsipis E V,Naumovich E N,et al.Mixed conductivity,oxygen permeability and redox behavior of K2NiF4-type La2Ni0.9Fe0.1O4+δ.Journal of Solid State Chemistry,2008,181:1425-1433.
[20]	Mauvy F,Boehm E,Bassat J M,et al.Oxygen permeation fluxes through La2Cu0.5Ni0.5O4+δ dense ceramics:comparison with oxygen diffusion coefficients.Solid State Ionics,2007,178(19/20):1200-1204.
[21]	Ziesche S,Jurk R,Trofimenko N,et al.Permeation and oxygen exchange of Ln2Ni0.8Cu0.2O4-materials (Ln=La,Pr,Nd).Solid State Ionics,2008,179(27-32):1351-1353.
[22]	Mazo G N,Sawin S N,Petrykin V V,et al.Oxygen mobility in layered cuprates La2-xSrxCuO4-δ.Solid State Ionics,2001,141-142:313-319.
[23]	Li N,Chen N,Li F S,et al.Theoretical research on optimization ingredient regulation of BaBO3 series hypoxic materials.Scientia Sinica Phys,Mech.& Astron.,2011,41(9):1075-1079.

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