Adsorption of atomic and molecular oxygen on the LaMnO3(001)surface:ab initio supercell calculations and thermodynamics

Eugene A.Kotomin; Yuri A.Mastrikov; Eugene Heifets

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Adsorption of atomic and molecular oxygen on the LaMnO3(001)surface:ab initio supercell calculations and thermodynamics

机译：原子和分子氧在LaMnO3（001）表面上的吸附：从头算起超级电池和热力学

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We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3(001)surface which serves as a model material for a cathode of solid oxide fuel cells.The dissociative adsorption of O2 molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface.The surface migration energy for adsorbed O ions is found to be quite high,2.0 eV.We predict that the adsorbed O atoms could penetrate the electrode first plane when much more mobile surface oxygen vacancies(migration energy of 0.69 eV)approach the O ions strongly bound to the surface Mn ions.The formation of the O vacancy near the O atom adsorbed atop surface Mn ion leads to an increase of the O-Mn binding energy by 0.74 eV whereas the drop of this adsorbed O atom into a vacancy possesses no energy barrier.Ab initio thermodynamics predicts that at typical SOFC operation temperatures(~ 1200 K)the MnO2(001)surface with adsorbed O atoms is the most stable in a very wide range of oxygen gas pressures(above 10~(-2)atm).

机译：我们提出并讨论了从头开始的DFT平面波超级电池计算原子和分子氧在LaMnO3（001）表面上的吸附和扩散的结果，该表面用作固体氧化物燃料电池阴极的模型材料。气相中的O2分子即使在无缺陷的表面上也对表面Mn离子具有能量上的有利作用。吸附的O离子的表面迁移能很高，为2.0 eV。我们预测吸附的O原子可以穿透电极当更多的活动表面氧空位（迁移能为0.69 eV）接近与表面Mn离子牢固结合的O离子时，第一平面。在表面Mn离子顶部吸附的O原子附近形成O空位导致O的增加-Mn的结合能为0.74 eV，而被吸附的O原子掉入空位没有任何能量垒。从头算热力学预测，在典型的SOFC工作温度（〜1200 K）下，MnO2（001）sur在很宽的氧气压力范围内（高于10〜（-2）atm），吸附有O原子的面最稳定。

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《Physical chemistry chemical physics: PCCP》 |2008年第31期|共6页
作者
Eugene A.Kotomin; Yuri A.Mastrikov; Eugene Heifets;
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中图分类物理化学（理论化学）、化学物理学;
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1. Adsorption of atomic and molecular oxygen on the LaMnO3(001)surface:ab initio supercell calculations and thermodynamics [J] . Eugene A.Kotomin, Yuri A.Mastrikov, Eugene Heifets Physical chemistry chemical physics: PCCP . 2008,第31期

机译：原子和分子氧在LaMnO3（001）表面上的吸附：从头算起超级电池和热力学
2. The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO_3 Perovskite Bulk and the (001) Surface: Ab initio Calculations [J] . Y. F. ZHUKOVSKII, E. A. KOTOMIN, S. PISKUNOV Ferroelectrics . 2009,第Null期

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3. Adsorption of atomic oxygen, electron structure and elastic moduli of TiC(001) surface during its laser reconstruction: Ab initio study [J] . Ilyasov V. V., Pham Khang D., Holodova O. M., Applied Surface Science . 2015,第OCTa1期

机译：TiC（001）表面激光重建过程中原子氧的吸附，电子结构和弹性模量：从头算研究
4. Adsorption of atomic and molecular oxygen on the SrTiO.i(001) surfaces: Predictions by means of hybrid density functional calculations [C] . Sergei Piskunov, Yuri F. Zhukovskii, Eugene A. Kotomin, Symposium on Combinatorial Methods and Informatics in Materials Science . 2006

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5. Kinetics and dynamics of molecular oxygen adsorption on Ru(001), and reaction dynamics of gas-phase atomic oxygen on precovered Pt(111) Ir(111), and Ru(001) surfaces. [D] . Wheeler, Marshall Clayton. 1997

机译：分子氧在Ru（001）上的吸附动力学和动力学，以及气相原子氧在预先覆盖的Pt（111）Ir（111）和Ru（001）表面上的反应动力学。
6. Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene [O] . Yuriy Hizhnyi, Sergii Nedilko, Viktor Borysiuk, 2017

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7. Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations [O] . Zhukovskii, Yuri F., Bocharov, Dmitry, Kotomin, Eugene A. 2010

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8. Ab initio Cluster Calculations of the Equilibrium Distance and Geometry of Oxygen on the Fe(001) Surface [R] . Ribarsky, M. W. 1980

机译：Fe（001）表面氧平衡距离和几何的从头算聚类计算

Adsorption of atomic and molecular oxygen on the LaMnO3(001)surface:ab initio supercell calculations and thermodynamics

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