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First-principles Calculations of the Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface

机译：固体氧化物燃料电池阳极氧化反应的第一性原理计算：镍（111）表面的氧势效应

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The anodic reactions of solid oxide fuel cells are examined by density functional theory method under different oxygen coverage on the Ni(111) surface. The oxidation reactions H, OH and CO are calculated and the reaction barriers are affected by the oxygen potential. The concept of oxygen potential is introduced to discuss the effect of the surface chemical potential to the oxidation reactions. The results are valuable for estimating the reaction rate of anodic reactions under different oxygen potential near the anodic three phase boundary.

机译：通过密度泛函理论方法研究了在Ni（111）表面不同氧覆盖下的固体氧化物燃料电池的阳极反应。计算了氧化反应H，OH和CO，反应势垒受氧势的影响。引入氧势的概念来讨论表面化学势对氧化反应的影响。该结果对于估计在三相三相边界附近的不同氧势下的阳极反应的反应速率具有重要的价值。

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《International Symposium on Solid Oxide Fuel Cells》|2013年|2429-2436|共8页
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S. Liu; T. Ishimoto; H. Kohno; M. Koyama;
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1. Calculation of the metal-carbon bond strength of surface carbon deposited on solid oxide fuel cell nickel/zirconia fuel reforming anodes [J] . Neil J.Coe, Robert H.Cunningham, R.Mark ormerod Catalysis Letters . 1997,第3期

机译：固体氧化物燃料电池镍/氧化锆燃料重整阳极上沉积的表面碳的金属碳键强度的计算
2. Rational Design of Superior, Coking-Resistant, Nickel-Based Anodes through Tailoring Interfacial Reactions for Solid Oxide Fuel Cells Operated on Methane Fuel [J] . Qu Jifa, Wang Wei, Chen Yubo, ChemSusChem . 2018,第18期

机译：通过甲烷燃料操作的固定氧化物燃料电池剪裁界面反应的优越，焦化，镍阳极的理性设计
3. First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-Gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode [J] . Liu Shixue, Ishimoto Takayoshi, Monder Dayadeep S., The journal of physical chemistry, C. Nanomaterials and interfaces . 2015,第49期

机译：固体氧化物燃料电池阳极Ni-YSZ-Gas三相边界上的氧转移和氢氧化过程的第一性原理研究
4. First-principles Calculations of the Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface [C] . S. Liu, T. Ishimoto, H. Kohno, International Symposium on Solid Oxide Fuel Cells . 2013

机译：固体氧化物燃料电池阳极氧化反应的第一原理计算：对镍（111）表面的氧气潜力效应
5. Lanthanum 1-x strontium x manganese 1-y chromium y oxygen 3+/-delta oxides as sulphur tolerant anodes for solid oxide fuel cells (SOFCs). [D] . DeLeebeeck, Lisa Carol. 2010

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First-principles Calculations of the Anodic Oxidation Reactions of Solid Oxide Fuel Cell: Oxygen Potential Effect on Nickel (111) Surface

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