Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surfaces of BaTiO3
Theoretical Study of Inorganic Carbonaceous Species Reaction with the Surfaces of BaTiO3
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无机碳质与BaTiO3表面反应的理论研究
DOI：
10.1149/06801.3177ecst
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
T. Quang-Tuyen and M. Koyama
中科院分区：
文献类型：
--
作者：
D. S. Rivera;T. Ishimoto;Y. Shiratori;T. Quang-Tuyen and M. Koyama
本文采用密度泛函理论从理论上分析了CO和CO2与BaTiO 3（001）表面的反应。我们的研究结果表明，CO的吸附是更稳定的TiO 2端比BaO端板。此外，这种相互作用导致了稳定的形成的CO 3的TiO 2终止板。同样，CO2在两个表面上的化学吸附显示出高稳定性，并且它导致在BaOT板上形成CO 3。此外，为了研究碳沉积的可能性，认为CO分解反应通过Eley-Rideal反应机理发生。然而，据观察，碳沉积是相当积极的要求，更具有挑战性的BaO封端的表面比TiO 2封端的，可能不会发生在固体氧化物燃料电池的操作条件。
In this study, the density functional theory was employed to analyze from a theoretical point of view the reaction of CO and CO2 with the surfaces of BaTiO3 (001). Our results showed that the adsorption of CO is more stable on the TiO2-terminated than on the BaO-terminated slab. Additionally, this interaction led to the stable formation of CO3 on the TiO2-terminated slab. Similarly, the chemisorption of CO2 on both surfaces showed to be high stable, and it led to the CO3 formation on the BaO T slab. Moreover, in order to investigate the possibility of carbon deposition, the CO disproportionation reaction was considered to occur via the Eley-Rideal reaction mechanism. However, it was observed that the carbon deposition is quite energetically demanding, more challenging for the BaO-terminated surface than for the TiO2-terminated, and might not occur at the operating conditions of the solid oxide fuel cells.