Water and Cu Synergy in Selective CO Hydrogenation to Methanol over Cu-MgO-AlO Catalysts.

The CO hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO-neutral economy. Previous research identified isolated Cu species doping the oxide surface of a Cu-MgO-AlO-mixed oxide derived from a hydrotalcite precursor as the active site in CO hydrogenation, stabilizing monodentate formate species as a crucial intermediate in methanol synthesis. In this work, we present a molecular-level understanding of how surface water and hydroxyl groups play a crucial role in facilitating spontaneous CO activation at Cu sites and the formation of monodentate formate species.

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory.

The facet-dependent adsorption of CO on oxidized and reduced CeO2 single crystal surfaces is reviewed, with emphasis on the effect of CO coverage and the ability of state-of-the-art quantum-mechanical methods to provide reliable energies and an accurate description of the IR vibrational frequency of CO. Comparison with detailed, high-resolution experimental infrared reflection absorption spectroscopy data obtained for single crystal samples allows the assignment of the different CO vibrational bands observed on all three low-index ceria surfaces. Good agreement is achieved with the hybrid density functional theory approach with the HSE06 functional and with saturation coverage.

Highly Active and Stable Ni/La-Doped Ceria Material for Catalytic CO Reduction by Reverse Water-Gas Shift Reaction.

The design of an active, effective, and economically viable catalyst for CO conversion into value-added products is crucial in the fight against global warming and energy demand. We have developed very efficient catalysts for reverse water-gas shift (rWGS) reaction. Specific conditions of the synthesis by combustion allow the obtention of macroporous materials based on nanosized Ni particles supported on a mixed oxide of high purity and crystallinity.

Shape-Controlled Pathways in the Hydrogen Production from Ethanol Steam Reforming over Ceria Nanoparticles.

The ethanol surface reaction over CeO nanooctahedra (NO) and nanocubes (NC), which mainly expose (111) and (100) surfaces, respectively, was studied by means of infrared spectroscopy (TPSR-IR), mass spectrometry (TPSR-MS), and density functional theory (DFT) calculations. TPSR-MS results show that the production of H is 2.4 times higher on CeO-NC than on CeO-NO, which is rationalized starting from the different types of adsorbed ethoxy species controlled by the shape of the ceria particles.