The catalytic oxidative dehydrogenation of alkane can be an attractive way to produce olefines from light alkanes which are major components of natural gas. This study examined C₂H₆ oxidation on a stochiometric IrO₂(1 1 0) surface, which has a high potential to produce C₂H₄ production at a low temperature of ∼ 400 K using density functional theory calculation and microkinetic simulation. The DFT simulation predicted two main complete oxidation mechanisms of dehydrogenation-based oxidation and C₂H_xO formation-based oxidation. With DFT-derived energetic data, microkinetic simulation for C₂H₆ oxidation was performed on stochiometric IrO₂(1 1 0) TPRS spectra. The simulation confirmed that C₂H₆ oxidation during TPRS mainly follows the dehydrogenation-based complete oxidations (C₂H₆ → C₂H₅ → C₂H₄ → C₂H₃ → C₂H₂ → C₂H → C₂ → C₂O → CO + C). In addition, the production of C₂H₄(g) stems from the cooperative steps of CH bond recombination from C₂H₃ and subsequent desorption. The computational findings cannot be produced without the proposed concept of a surface diffusion-limited reaction, which can resolve the errors of overestimated rates by the mean field approach. This finding suggests that the diffusion kinetics can be critical for understanding the TPRS features when simulating TPRS spectra by mean field-based microkinetic simulation. Our results provide a solid understanding of C₂H₆ oxidation and C₂H₄ production mechanisms on sIrO₂(1 1 0).

烷烃的催化氧化脱氢可能是从作为天然气主要成分的轻质烷烃生产烯烃的有吸引力的方法。本研究使用密度泛函理论计算和微观动力学模拟检查了化学计量 IrO ₂ (1 1 0) 表面上的C ₂ H ₆氧化，该表面具有在 ∼ 400 K 的低温下产生C ₂ H _{4的高潜力。}DFT 模拟预测了基于脱氢的氧化和基于 C ₂ H _x O 形成的氧化的两种主要完整氧化机制。使用 DFT 导出的能量数据，C ₂ H _{6的微观动力学模拟  在化学计量 IrO 2} (1  1  0) TPRS 光谱上进行氧化。模拟证实，TPRS过程中C ₂ H ₆氧化主要遵循基于脱氢的完全氧化（C ₂ H ₆  → C ₂ H ₅  → C ₂ H ₄ → C 2 H ₃  → C  2 _H 2 _→  C ₂ H → _{C 2}  → C ₂ O → CO + C)。此外，C ₂ H ₄ (g) 的产生源于 C 的协同步骤_{来自 C 2} H ₃的 H 键重组和随后的解吸。如果没有提出的表面扩散限制反应的概念，就无法产生计算结果，这可以解决平均场方法高估速率的错误。这一发现表明，在通过基于平均场的微观动力学模拟来模拟 TPRS 光谱时，扩散动力学对于理解 TPRS 特征至关重要。我们的结果提供了对sIrO ₂ (1 1 0)上的 C ₂ H ₆氧化和 C ₂ H ₄生成机制的深入理解。