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A combined DFT-Experimental study on FSP-made Ru/Ti-SiO2 catalysts for CO2 methanation
Author(s)
Mekasuwandumrong, Okorn
Saelee, Tinnakorn
Noppakhun, Jakapob
Rittiruam, Meena
Khajondetchairit, Patcharaporn
Debecker, Damien P.
Praserthdam, Supareak
Praserthdam, Piyasan
Date Issued
July 1, 2025
Type
Article
Abstract
Flame spray pyrolysis (FSP) was employed to synthesize Ti-modified SiO₂ in a single step, serving as the support for Ru-based catalysts in CO₂ methanation reactions. The addition of Ti led to the formation of anatase and rutile TiO₂ phases, enhancing the catalytic activity of Ru/Ti-SiO₂ catalysts. Benchmarking between Ru/Ti-SiO₂ catalysts of various Ti concentrations prepared using one-step FSP techniques indicated significantly higher catalytic activity for the impregnation-made catalysts compared to the FSP-made ones, where diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) revealed different CH₄ formation mechanisms between two techniques. For FSP-made catalysts, it predominantly occurred through the CO route, whereas the impregnation-made proceed via both the dissociative adsorption of CO₂ (CO route) and through surface formate species formation. To explain the effect of Ti loading on Ru/SiO₂ catalysts, a multiscale analysis combining density functional theory (DFT) and microkinetic modeling was performed to study the adsorption behavior of CO₂ on different catalysts. The results revealed that a high amount of Ti reduced the adsorption strength of CO₂ on Ru/SiO₂ catalysts, indicating a modified interaction between CO₂ and the catalyst surface.
Citation
Molecular Catalysis, 582, 2025