Facet‐dependent Chlorine and Oxygen Evolution Selectivity on RuO2: An Ab initio Atomistic Thermodynamic Study
Facet‐dependent Chlorine and Oxygen Evolution Selectivity on RuO2: An Ab initio Atomistic Thermodynamic Study
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RuO2 上的面依赖性氯和氧析出选择性：从头算原子热力学研究
DOI：
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发表时间：
2020
期刊：
影响因子：
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通讯作者：
V. Ramani
中科院分区：
文献类型：
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作者：
S. Saha;Pralay Gayen;V. Ramani
析氯反应和析氧反应同时发生，因为它们的标准电位相差很小(0.13 V)。RuO2是用于OER和CER的最先进的电催化剂。通过从头算密度泛函理论(DFT)研究了RuO2低指数晶面(100)、(110)、(111)、(001)和(101)的活性和选择性。通过结合Pourbai图和线性标度关系，研究了混合OER-CER区域中不同刻面的选择性。OER和CER在极限过电势方面的差异被认为是选择性描述符(SDCER)。最具选择性的晶面分别为(101)(SDCER=0.39 V)和(001)(SDCER=0.14 V)。对RuO2中面相关CER选择性的理解可以扩展为一种设计策略，以根据设计要求调节OER和CER的活性和选择性。
The chlorine evolution reaction (CER) and oxygen evolution reaction (OER) occur simultaneously due to the low difference (0.13 V) in their standard potentials. RuO2 is the state‐of‐art electrocatalyst used for both OER and CER. The activity and selectivity of different RuO2 low‐index facets, namely (100), (110), (111), (001) and (101), are investigated through ab‐initio density functional theory (DFT) based calculations. The selectivity of different facets is explored in a mixed OER‐CER region by combining Pourbaix diagrams and linear scaling relationships. The difference in limiting overpotential of OER and CER is identified as the selectivity descriptor (SDCER). The most CER‐ and OER‐selective facets are found to be (101) (SDCER=0.39 V) and (001) (SDCER=0.14 V), respectively. The understanding of facet dependent CER selectivity in RuO2 can be extended as a design strategy to modulate OER and CER activity and selectivity as per design requirements.