Search for high-capacity oxygen storage materials by materials informatics.

ABSTRACT: Oxygen storage materials (OSMs), such as pyrochlore type CeO₂-ZrO₂ (p-CZ), are used as a catalyst support for three-way catalysts in automotive emission control systems. They have oxygen storage capacity (OSC), which is the ability to release and store oxygen reversibly by the fluctuation of cation oxidation states depending on the reducing or oxidizing atmosphere. In this study, we explore high-capacity OSMs by using materials informatics (MI) combining experiments, first-principles calculations, and machine learning (ML). To generate training data for the ML model, the OSC values of 60 metal oxides were measured from the amount of CO₂ produced under alternating flow gas between oxidizing (O₂) and reducing (CO) conditions at 973, 773, and 573 K.

SUBMITTER: Ohba N 

PROVIDER: S-EPMC9076568 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature