Effect of Fe doping on NH3 adsorption and resistance to sulfur poisoning on the surface of β-MnO2 (110): a DFT-D study
Source abstract
Abstract
Manganese-based catalysts have a good low-temperature deNOx activity, but the presence of SO2 can cause their poisoning and deactivation, limiting their industrial use. They have been discovered to be more sulfur resistant when iron (Fe) is added. However, the mechanism of Fe as a doping additive to enhance manganese-based catalysts’ sulfur resistance is not clear. During this study, the impact of Fe doping for gas adsorption and anti-sulfur poisoning on the β-MnO2 (110) was investigated by using the DFT-D3 calibration. The results indicate that Fe doping promotes the adsorption of NH3 on the Mn sites over the β-MnO2 (110) surface, weakens SO2 adsorption capacity, and the oxidation of SO2 is limited. In addition, Fe doping promotes the decomposition of ammonium sulfate on the catalyst surface and alleviates its blockage of catalytic sites on the catalyst surface. This study can complement the understanding of the anti-sulfur mechanism of Mn-based catalysts and has great significance for the guidance of the design of Mn-based catalysts with good anti-sulfur poisoning.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Nanomaterials for catalytic reactions · Catalysis and Hydrodesulfurization Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (58)
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