Showing papers by "Preeti Aghalayam published in 2023"
TL;DR: In this paper , the authors focus on unraveling the nature of different interfaces on Cu/ZnO/ZrO2/Al2O3 catalysts by coupling experiments, Density Functional Theory (DFT) simulations and a DFT-based multi-site microkinetic model.
Abstract: Cu/ZnO/ZrO2/Al2O3 catalysts are widely explored for CO2 conversion to methanol due to their higher activity and stability. However, mechanistic understanding of the performance of such catalysts is lacking due to ambiguity on the actual active sites. This study focuses on unraveling the nature of different interfaces on Cu/ZnO/ZrO2/Al2O3 catalyst by coupling experiments, Density Functional Theory (DFT) simulations and a DFT-based reactor scale multi-site microkinetic model. Although DFT calculations suggested the ZrO2/Cu interface to be the CO2 adsorption site, the validated microkinetic model predicted the ZnO/Cu interface to be the crucial reaction center. Reaction pathway analysis showed that methanol is produced through the formate pathway near the reactor entrance, whereas, the carboxyl pathway dominates in the latter zones, emphasizing the occurrence of both CO2 and CO hydrogenation. This deeper understanding of the reaction behavior of such multicomponent catalysts will aid in designing better catalysts and optimizing reaction conditions and systems.
1 citations
TL;DR: In this article , an optimal one-pot synthesis method, single-step sol-gel (SSG) synthesis, is explored systematically, and the SSG-synthesized catalyst shows better performance than those prepared via wet impregnation.
Abstract: Ag/γ-Al2O3 is an effective catalyst for the selective reduction of NOx (SCR) using propylene as a reducing agent. The catalyst performance is greatly influenced by the synthesis procedure. Various methods for synthesis of Ag/γ-Al2O3 are analyzed, and their performance is examined via packed bed reactor experiments in this work. An optimal one-pot synthesis method, single-step sol–gel (SSG) synthesis, is explored systematically. The SSG-synthesized catalyst shows better performance than those prepared via wet impregnation. The influence of synthesis conditions, specifically pH, on the textural and morphological properties of the SSG-synthesized Ag/γ-Al2O3, and therefore the activity for hydrocarbon-based SCR in a packed-bed reactor, are analyzed using experiments and simulations. The optimized catalyst demonstrates excellent performance (90% NOx conversion) for NOx reduction under nominal operating conditions with a wide activity temperature window (300–600°C). The catalyst shows good time-on-stream performance and is effective at higher inlet oxygen concentrations and space velocities. A global kinetic model, which uses synthesis-pH-dependent parameters, is proposed, and its ability to predict the activities of these catalysts is validated.
TL;DR: In this paper , a high surface area mesoporous solid support has attracted much interest in the development of cost-effective catalysts for NOx abatement at low temperatures.