Designing water resistant high entropy oxide materials.

ABSTRACT: The ubiquitous presence of moisture usually shows adverse effects on industrial catalysis. Herein, a concept of engineering entropy to design water-resistant oxide catalysts is proposed. The C₃H₆ oxidation by spinel ACr₂O₄ (A=Ni, Mg, Cu, Zn, Co) catalysts is selected as a model. Through DFT calculation, the adsorption energy of C₃H₆, the dissociation energy of molecular H₂O on the oxide surface, and the formation energy of oxygen vacancy all suggest better performance induced by higher configurational entropy. Indeed, (Ni_0.2Mg_0.2Cu_0.2Zn_0.2Co_0.2)Cr₂O₄ experimentally show excellent water resistance (>100 h) in C₃H₆ oxi

SUBMITTER: Zhang M 

PROVIDER: S-EPMC11436891 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature