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Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides†
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2018-01-19 00:00:00 , DOI: 10.1039/c7cp06539f
Joseph H. Montoya 1, 2, 3, 4, 5 , Andrew D. Doyle 5, 6, 7, 8, 9 , Jens K. Nørskov 5, 6, 7, 8, 9 , Aleksandra Vojvodic 4, 10, 11, 12
Affiliation  

The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. In this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogen evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. We also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.

中文翻译:

立方ABO 3氧化物对电催化水分解中间体的吸附趋势

固体氧化物表面对氧和氢的吸附的反应性是设计用于电化学水分解的新型催化剂的关键指标。在本文中,我们报告了由三元ABO 3的水的氧化和还原所衍生的不同吸附中间体的吸附能趋势。立方钙钛矿结构中的氧化物。我们的发现支持了先前报道的趋势,该趋势根据OH *和OOH *吸附能的相关性,合理化了所观察到的氧气逸出(OER)过电势下限。此外,我们报告了氢吸附能,可用于估算氢释放(HER)超电势,以及在还原环境中电化学亚稳定性的电势度量。我们还报告和讨论状态的原子投影密度和吸附能之间的趋势,这可能会根据活性部位的局部电子结构启用设计标准。
更新日期:2018-01-19
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