Beyond Equilibrated Structures: Sequential Lattice Oxygen Evolution Shapes Mars–van Krevelen Catalytic Oxidation on β‑MnO2(110)

• Published in: ACS catalysis Vol. 15; no. 11; pp. 9940 - 9948
• Main Authors: Fang, Yuan, Wang, Bohua, Liu, Zhangyun, Chen, Zheng, Li, Mingfeng, Xu, Xin
• Format: Journal Article
• Language: English
• Published: American Chemical Society 06.06.2025
• Subjects: MnO2; DFT; MvK mechanism; CO oxidation; KMC simulations; oxygen vacancy

Catalytic oxidation on a large number of reducible transition metal oxides can be described by the Mars–van Krevelen (MvK) mechanism, wherein the redox behavior of lattice oxygen (Olat) plays a central role. As a result, the formation energy (E vac) of the oxygen vacancy (OV), typically derived from...