2021
DOI: 10.1021/acscatal.1c04487
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Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions

Abstract: Under harsh reaction conditions, lack of catalyst stability can impede the large-scale implementation of a technical process. Current computational screening approaches address catalyst activity or selectivity, but screening models that predict catalyst stability under operating conditions are still lacking. Herein, a screening model is presented that can predict catalyst stability under harsh reaction conditions based on the thermodynamic data of bulk phases while accounting for variations in the operating co… Show more

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Cited by 6 publications
(3 citation statements)
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“…We note that the application of this model, while not limited to any particular material or catalytic reaction, [18] can also be applied to mixed oxides, [19] and possibly also to supported catalysts. This requires, however, that the thermodynamic data are known, i. e., that the influence of a catalyst support on the free enthalpy of reaction, can be estimated with sufficient reliability.…”
Section: Theoretical Modelingmentioning
confidence: 99%
“…We note that the application of this model, while not limited to any particular material or catalytic reaction, [18] can also be applied to mixed oxides, [19] and possibly also to supported catalysts. This requires, however, that the thermodynamic data are known, i. e., that the influence of a catalyst support on the free enthalpy of reaction, can be estimated with sufficient reliability.…”
Section: Theoretical Modelingmentioning
confidence: 99%
“…While the cost of ruthenium (Ru) metal is merely a third of Pt/Pd, the creation of Ru-based catalysts exhibiting both high activity and stability has been rarely reported in vehicle catalysts 10 , 11 . The primary issue lies in the volatility of Ru oxides at higher temperatures 12 , 13 . Hence, designing and preparing a robust and cost-effective Ru-based catalyst for auto-exhaust applications, capable of inhibiting volatile Ru at elevated temperatures, holds great significance in replacing Pt/Pd-based catalysts in the field of soot purification.…”
Section: Introductionmentioning
confidence: 99%
“…The shortage of traditional fossil fuels, combined with the deterioration of the environment, has turned our attention to green and reliable energy conversion and storage systems. Secondary zinc–air batteries (ZABs) with conversion chemistry have received widespread interest due to their high theoretical energy density (1086 Wh kg –1 ), eco-friendliness, and affordability. However, the key electrochemical reactions (OER and ORR) at the air cathode are extremely sluggish due to multiple electrons and proton transport. , So secondary ZABs require bifunctional electrocatalysts to speed up these electrochemical reactions . Currently, platinum-based and ruthenium (iridium)-based materials are recognized as the most advanced ORR and OER electrocatalysts, respectively. Regrettably, their natural rarity, single catalytic activity, and poor stability have severely limited their further large-scale industrial applications. Thus, to develop ZABs with good performance, non-noble catalysts with higher bifunctional catalytic activity and better robustness have been relentlessly sought.…”
Section: Introductionmentioning
confidence: 99%