Solvent effects have always been a non-negligible factor for aqueous catalytic reactions,
though few studies have been devoted towards the molecular understanding and impact of …

Effective C–C bond cleavage is a critical concern in the applications of ethanol technologies.
The lack of catalytic efficiency toward complete ethanol oxidation reaction (EOR) has …

Understanding liquid–metal interfaces in catalysis is important, as the liquid can speed up
surface reactions, increase the selectivity of products, and open up new favorable reaction …

The adsorption, decomposition, and oxidation of methanol on Ir (111) were studied based
on periodic density functional calculations. Each elementary step in the methanol …

Dehydrogenation of ethanol, CH 3 CH 2 OH, on Ir (100) was studied using Density
Functional Theory (DFT) calculations. β-dehydrogenation of ethanol to CH 2 CH 2 OH has …

A lack of comprehensive studies of the C–C bond cleavage in organic molecules hampers
the rational design of catalysts for many applications, such as in fuel cells and steam …

Dehydrogenation of an organic compound is the first and the most fundamental elementary
reaction in many organic reactions. In ethanol oxidation reaction (EOR) to form CO2, there …

Density functional theory (DFT) calculations show that hydrogen bonded neighbors can
assist or hinder alcohol dehydrogenation on a metal catalyst. This critical role on C–H and O …

Ethanol decomposition on Rh (111) is systematically investigated using periodic density
functional theory (DFT) calculations. The various adsorption modes of the intermediates …

Abstract Ethanol (C2H5OH) adsorption, decomposition and oxidation is studied on Ir (111)
using high‐energy resolution, fast XPS and temperature‐programmed desorption. During …