The fascinating particle size dependence to the physical, photophysical, and chemical
properties of gold has motivated thousands of studies focused on exploring the ability of …

We present a comprehensive mean-field microkinetic model for the methanol synthesis and
water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic …

Theoretical investigations and computational studies have notoriously contributed to the
development of our understanding of heterogeneous catalysis during the last decades …

Methanol steam reforming (MSR) is an important industrial process for hydrogen production,
and fundamental understanding of the reaction mechanism is crucial to improve the catalytic …

Single-atom catalysis has been a topic of increasing interest due to the potential for
improved selectivity, reactivity, and catalyst cost. However, single-atom catalysts are still …

Cu-based catalysts have been widely used for hydrogen production from methanol
decomposition, methanol oxidation and steam reforming of methanol (MSR). In this study …

Semiempirical methods for prediction of thermochemical properties of adsorbed oxygenates
are developed. Periodic density functional theory calculations are used to study the relative …

The urea oxidation reaction (UOR) and methanol oxidation reaction (MOR) are the most
practical alternative counter-reactions to the hydrogen evolution reaction in the overall …

The partial oxidation of methanol to formaldehyde on clean and oxygen-precovered Cu
(100) and Cu (110) has been studied by density functional theory calculations within the …

The adsorption behavior and thermal activation of carbon dioxide on the Cu (111), Cu (100),
and Cu (110) surfaces have been investigated by means of density functional theory …