A Density Functional Theory (DFT) Study of NH3-SCR Reaction over Mn Single-atom Catalysts数据集

This dataset is derived from the paper titled "A Density Functional Theory Study of the NH3-SCR Reaction over a Mn Single-Atom Catalyst". It comprises three types of data: (1) raw energy data output from DFT calculations (suitable for data organization using Excel software); (2) thermodynamic data including adsorption energies, reaction energy barriers, and Gibbs free energies (suitable for chart generation using Origin software); and (3) schematic diagrams of geometric configurations and electronic structure analyses (suitable for presentation using PDF).In this study, density functional theory (DFT) was employed to systematically elucidate the reaction mechanism of the NH3-SCR reaction over a Mn single-atom catalyst. The adsorption behaviors of relevant gas molecules, including NO, NH3, O2, and NO2, at the Mn site were first analyzed. Subsequently, based on the different types of gas molecules adsorbed at the Mn atomic site, seven possible reaction pathways were calculated and compared to identify the most probable NH3-SCR reaction route over the Mn single-atom catalyst. Furthermore, the effects of SO2 and H2O on the NH3-SCR process over the Mn single-atom catalyst were systematically investigated. These data reveal, through theoretical calculations, the preferred reaction pathway and the poisoning resistance mechanism of the Mn single-atom catalyst for the NH3-SCR reaction, thereby providing a theoretical basis for the design of environmentally friendly and highly efficient novel low-temperature denitration catalysts.