双功能
析氧
催化作用
钙钛矿(结构)
化学
反应性(心理学)
化学计量学
密度泛函理论
吉布斯自由能
反键分子轨道
无机化学
氧化物
材料科学
化学工程
计算化学
热力学
物理化学
电子
结晶学
电化学
医学
生物化学
物理
替代医学
有机化学
电极
病理
量子力学
原子轨道
工程类
作者
William Hale,Pabitra Pal Choudhury
出处
期刊:Catalysts
[MDPI AG]
日期:2022-02-25
卷期号:12 (3): 260-260
被引量:3
标识
DOI:10.3390/catal12030260
摘要
Perovskite oxides, being transition metal oxides, show promise as bifunctional catalysts being able to catalyze both oxygen evolution reactions (OER) and oxygen reduction reactions (ORR). These two reactions play a crucial role in energy storage and energy conversion devices. An important feature of perovskite catalyst is their ability to be tuned, as tuning can positively affect both reactivity and stability. In this study, Density Functional Theory (DFT) has been utilized to calculate both the equilibrium phase stability and the overpotentials (reactivity performance indicator of the catalysts) of La1−xSrxMnO3 (LSM) structures with different stoichiometry by introducing Mn and O vacancies for both the OER/ORR reactions. The electronic structures reveal that combined Mn and O vacancies can lead to higher catalytic activity for both OER and ORR due to the optimum filling of antibonding orbital electrons. Moreover, both O p-band centers and equilibrium phase stability plots show that LSM structures can be stable at normal OER/ORR operating conditions in an alkali medium.
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