This Review describes recent advances in the design, synthesis, reactivity, selectivity,
structural, and electronic properties of the catalysts for reforming of a variety of oxygenates …

We review and provide a perspective on multiscale modeling of catalytic reactions with
emphasis on mechanism development and application to complex and emergent systems …

Steam reforming of ethanol (SRE) is a strategic reaction for H2 production. However, despite
considerable work, several aspects of the mechanism and catalytic system for this reaction …

Dispersion-corrected density functional theory calculations were performed to investigate
the adsorption of furan, furfural, furfuryl alcohol, and 2-methylfuran as well as the reaction …

In situ attenuated total reflection surface-enhanced infrared absorption spectroscopy in
conjunction with H–D isotope replacement is used to investigate the dissociation and …

Hydrogen has wide applications in the chemical and petroleum industries and is a clean
energy carrier for electrical power generation and transportation. However, in current …

The effect of solvent and Ni, Pt, Pd, Pt–Ru and Ru catalysts on the products distribution has
been investigated in the reaction of furfural, furfuryl alcohol and 2-methyl furan under …

Ethanol dehydrogenation presents a promising pathway toward the production of
acetaldehyde, a valuable building block in chemicals production. Under nonoxidative …

The kinetics of synthesis gas conversion on the stepped Rh (211) surface were investigated
by computational methods. DFT calculations were performed to determine the reaction …

Insights into the ethanol electro-oxidation reaction mechanism on palladium in alkaline
media are presented combining polarization modulation infrared reflection absorption …