Periodic density functional theory (RPBE) computation has been used to assess dissociative adsorption of H₂O and CO₂ on the clean and O-pre-covered Ru(11−21) and Ru(20−21) surfaces. It is found that surface H₂O prefers desorption on the clean Ru(11−21) and Ru(20−21) surfaces, while dissociative adsorption on O-pre-covered Ru(11−21) and Ru(20−21) surfaces, in contrary to that on O-pre-covered Ru(0001) surface. The H₂O dissociation capability on these clean and O pre-covered Ru surfaces follows a sequence of Ru(11−21) > (20−21) > (0001). In addition, CO₂ desorption energy is comparable with the barrier of CO₂ dissociation on Ru(11−21) and Ru(20−21) (0.81 vs. 0.77 eV, 0.14 vs. 0.20 eV, respectively), indicating that CO₂ would not desorb in quantity before it occurs dissociation, which is contrary to the case on Ru(0001) (-0.32 vs. 0.23 eV). For surface O removed via H₂O or CO₂ formation, H₂O formation has lower effective barrier than CO₂ formation on these three Ru surfaces, in line with the experiments, and the effective barrier of H₂O and CO₂ formation follows the increasing order of Ru(11−21) < (20−21) < (0001).

周期密度泛函理论 (RPBE) 计算已用于评估 H ₂ O 和 CO ₂在清洁和 O 预覆盖的 Ru(11-21) 和 Ru(20-21) 表面上的解离吸附。发现表面H ₂ O更喜欢在干净的Ru(11-21)和Ru(20-21)表面解吸，而在O-预覆盖的Ru(11-21)和Ru(20-21)表面解吸表面，与 O 预覆盖的 Ru(0001) 表面相反。这些干净的和 O 预覆盖的 Ru 表面上的 H ₂ O 解离能力遵循 Ru(11-21) > (20-21) > (0001) 的序列。此外，CO ₂解吸能与CO ₂的势垒相当Ru(11-21) 和 Ru(20-21) 上的解离（分别为 0.81 对 0.77 eV，0.14 对 0.20 eV），表明 CO ₂在发生解离之前不会大量解吸，这与Ru(0001) 的情况（-0.32 与 0.23 eV）。对于通过 H ₂ O 或 CO ₂形成去除表面 O ，在这三个 Ru 表面上，H ₂ O 形成的有效势垒低于 CO ₂形成，与实验一致，H ₂ O 和 CO ₂形成的有效势垒如下Ru(11−21) < (20−21) < (0001) 的递增顺序。