Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Фев. 21, 2025

Modulating the intrinsic activity of heterogeneous catalysts at atomic level is an effective strategy to improve low-temperature CO-SCR (selective catalytic reduction) reaction and N2 selectivity, but it remains challenging by experiment. In this paper, a single-atom-loaded surface generation developed construct single-atom density functional theory analysis, which will effectively reduce energy barriers in reaction. Specifically, NO reduction CO before after Ni adsorption was thoroughly investigated reactivity evaluated using CeO2 (1 1 1) as carrier, with application theory, electronic structure transition state theory. The loading increases barrier for N2O on 1.498 eV decreases 1.864 eV. This indicates that inhibits promotes N2. After thermodynamics kinetics pathway 1)-Ot-Ni via O atoms filling vacancies generate spontaneous unidirectional when no nonvolumetric work done constant temperature pressure. Theoretical calculations show modification isolated induces coupling redistribution, leads activation neighboring sites around atoms. study provides mechanism enhance selectivity theoretical guidance novel synergistic removal CO.

Язык: Английский