2021
DOI: 10.1039/c9fd00146h
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Surface stability of perovskite oxides under OER operating conditions: a first principles approach

Abstract: The activity-stability conundrum has long been the Achilles' heel in the design of catalysts, in particular, for electrochemical reactions such as water splitting. Here, we use ab-initio thermodynamics to delineate...

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Cited by 28 publications
(27 citation statements)
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“…Our results show that most of the facets prefer to have a high surface coverage of O*, therefore we consider mainly oxygen terminated surfaces for the OER analysis. Our results are comparable to previous studies on the electrochemical stability of IrO 2 surfaces, 58,59 but without considering highly reconstructed facets such as (101). The surface stability analysis is therefore crucial for accurate determination of the activity.…”
Section: Electrochemical Oer Applicationsupporting
confidence: 89%
“…Our results show that most of the facets prefer to have a high surface coverage of O*, therefore we consider mainly oxygen terminated surfaces for the OER analysis. Our results are comparable to previous studies on the electrochemical stability of IrO 2 surfaces, 58,59 but without considering highly reconstructed facets such as (101). The surface stability analysis is therefore crucial for accurate determination of the activity.…”
Section: Electrochemical Oer Applicationsupporting
confidence: 89%
“…Additionally, we have also added a kinetic OER volcano (dashed line) from Dickens et al 63 In general, the R-IrO 2 surfaces bind the OER intermediates relatively strongly, with theoretical limiting potentials of ∼1.8 V RHE (overpotential of 0.57 V RHE ) having the *O to *OOH potential limiting step, in agreement with previous theoretical studies. 59,64,65 The predicted overpotentials of our R-IrO 2 systems are also within the range of experimentally observed values (horizontal lines). 25,60 The surfaces of the three IrO 3 polymorphs have ∆G O -∆G OH values shifted to higher energies, indicative of overall weaker binding energetics (see also Figure S5).…”
Section: Electrochemical Oer Applicationsupporting
confidence: 85%
“…It can be used to calculate reaction enthalpies and free energies (when suitably combined with entropy values), which are paramount in a wide variety of applications in chemistry and chemical engineering such as energy storage, [1,2] chemical reaction engineering, [3][4][5] process system design, [6] combustion, [7] electrocatalysis, [8][9][10] and thermochemical and electrochemical stability assessment. [10][11][12][13][14][15][16] However, experimental heats of formation are unavailable for a vast number of compounds. [17] In such cases, computational methods provide a means to calculate those and related thermochemical properties.…”
Section: Introductionmentioning
confidence: 99%