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Dissociative adsorption of H2O and CO2 on the clean and O-pre-covered high index Ru surfaces: Corrugated Ru(11−21) and stepped Ru(20−21) surfaces
Surface Science ( IF 2.1 ) Pub Date : 2021-09-08 , DOI: 10.1016/j.susc.2021.121936
Peng Zhao 1, 2 , Yurong He 1, 2 , Xiaodong Wen 1, 2 , Haijun Jiao 3
Affiliation  

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).



中文翻译:

H2O 和 CO2 在清洁和 O 预覆盖的高指数 Ru 表面上的解离吸附:波纹 Ru(11-21) 和阶梯状 Ru(20-21) 表面

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。

更新日期:2021-09-12
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