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Mechanism of Proton Conduction in Doped Barium Cerates: A First-Principles Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.jpcc.0c01284 Xiaofeng Yang 1 , Lichao Jia 1 , Bicai Pan 2, 3 , Bo Chi 1 , Jian Pu 1 , Jian Li 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.jpcc.0c01284 Xiaofeng Yang 1 , Lichao Jia 1 , Bicai Pan 2, 3 , Bo Chi 1 , Jian Pu 1 , Jian Li 1
Affiliation
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Solid oxide fuel cells with high-temperature proton conductors (HTPCs) as the electrolyte have attracted intensive attention for years; however, the mechanism for proton transfer in HTPCs remains uncertain so far. In order to uncover the mechanism, ideal BaCeO3 (BCO) and BaZr0.1Ce0.7Y0.1Yb0.1O3-δ without and with an oxygen vacancy (BZCYYb and BZCYYb_V) are studied at the microscopic level by the first-principles approach. Two forms of proton transfer, that is, the H-form and (R-type and S-type) OH-form, are investigated in the aspects of the proton transport path, energy barrier along the path, differential charge density, electrostatic potential, distance between H and O atoms at the transition state of saddle point, as well as the distance between adjacent O atoms. The results indicate that the S-type OH-form in BZCYYb_V is the most favorable realistic mode for proton transfer, which indicates that protons migrate in the form of OH in the presence of oxygen vacancies; doping of Zr, Y, and Yb reduces the electrostatic potential barrier for proton transport, which makes proton transfer much easier in BZCYYb than in BCO, and the introduction of an oxygen vacancy further reduces the electrostatic potential barrier for H-form proton transfer in BZCYYb_V.
中文翻译：
掺杂钡硅酸盐中质子传导的机理：第一性原理研究
多年来，以高温质子导体（HTPC）为电解质的固体氧化物燃料电池引起了广泛的关注。然而，迄今为止，HTPC中质子转移的机制仍不确定。为了揭示机理，理想的BaCeO 3（BCO）和BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O3 -δ通过第一原理方法在微观水平上研究了无氧空位和氧空位（BZCYYb和BZCYYb_V）。从质子传输路径，沿路径的能垒，差电荷密度，静电势等方面研究了两种形式的质子传递，即H型和（R型和S型）OH型。 ，鞍点过渡状态下H和O原子之间的距离以及相邻O原子之间的距离。结果表明，BZCYYb_V中的S型OH形式是质子转移的最有利的现实方式，这表明存在氧空位时质子以OH的形式迁移。Zr，Y和Yb的掺杂降低了质子传输的静电势垒，这使得BZCYYb中的质子转移比BCO中的转移容易得多，
更新日期：2020-03-27
中文翻译：
掺杂钡硅酸盐中质子传导的机理：第一性原理研究
多年来，以高温质子导体（HTPC）为电解质的固体氧化物燃料电池引起了广泛的关注。然而，迄今为止，HTPC中质子转移的机制仍不确定。为了揭示机理，理想的BaCeO 3（BCO）和BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O3 -δ通过第一原理方法在微观水平上研究了无氧空位和氧空位（BZCYYb和BZCYYb_V）。从质子传输路径，沿路径的能垒，差电荷密度，静电势等方面研究了两种形式的质子传递，即H型和（R型和S型）OH型。 ，鞍点过渡状态下H和O原子之间的距离以及相邻O原子之间的距离。结果表明，BZCYYb_V中的S型OH形式是质子转移的最有利的现实方式，这表明存在氧空位时质子以OH的形式迁移。Zr，Y和Yb的掺杂降低了质子传输的静电势垒，这使得BZCYYb中的质子转移比BCO中的转移容易得多，
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