Activity Self-Optimization Steered by Dynamically Evolved Fe³⁺@Fe²⁺ Double-Center on Fe₂O₃ Catalyst for NH₃-SCR.

ABSTRACT: Identification of the active centers dynamically stable under the reaction condition is of paramount importance but challenging because of the limited knowledge of steady-state chemistry on catalysts at the atomic level. Herein, focusing on the Fe₂O₃ catalyst for the selective catalytic reduction of NO with NH₃ (NH₃-SCR) as a model system, we reveal quantitatively the self-evolving Fe³⁺@Fe²⁺ (∼1:1) double-centers under the in-situ condition by the first-principles microkinetic simulations, which enables the accurate prediction of the optimal industry operating temperature (590 K). The cooperation of this double-center achieves the self-optimization of catalytic activity and rationalizes the intrinsic origin of Fe₂

SUBMITTER: Yuan HY 

PROVIDER: S-EPMC9597592 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature