The performance of a solid oxide fuel cell based on BaTiO₃ anode improves when H₂ and CH₄ containing H₂S are employed as fuels. In this work, density functional theory calculations were conducted to reveal the origin behind this boost in performance. Our calculations predicted that the sulfidation of the BaTiO₃(001) surfaces is possible via different reaction pathways. For the hydrogen oxidation reaction, the presence of sulfur led to the formation of different molecular entities; thus alternative sequences of elementary steps for the reaction to proceed came to light, and no significant detrimental effect was noticed on the adsorption of the species involved. On the other hand, for the methane sequential dissociation, no detrimental effect on the methane activation and the promoted scission of some C–H bonds may be responsible for the mentioned boost in performance.

中文翻译：

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BaTiO ₃（001）表面硫化的理论方法及其对H ₂氧化反应和CH ₄顺序解离的影响

当使用含有H ₂ S的H ₂和CH ₄作为燃料时，基于BaTiO ₃阳极的固体氧化物燃料电池的性能得到改善。在这项工作中，进行了密度泛函理论计算，以揭示这种性能提升背后的根源。我们的计算预测，BaTiO ₃的硫化（001）表面可能通过不同的反应途径。对于氢氧化反应，硫的存在导致形成不同的分子实体。因此，揭示了进行反应的基本步骤的替代顺序，并且没有发现对所涉及的物质的吸附有明显的有害作用。另一方面，对于甲烷的顺序解离，对甲烷活化和某些CH键之间的键断裂促进没有不利影响，可能是上述性能提高的原因。