An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Selective hydrogenation has a long history of being an important reaction process for the
preparation of high-value chemicals. The geometric and electronic structures of the catalysts …

One of the biggest discrepancies between the structure of many utilized chemicals and
petrochemicals is the ubiquity of heteroatoms in the former and the lack thereof in the latter …

A combined experimental and density functional theory computational study was performed
to understand the reaction mechanism of hydrodeoxygenation of phenol on the Pt (111) …

In this study, the interaction between gas molecules, including H2O, N2, CO, NO, NO2 and
N2O, and a WSe2 monolayer containing an Se vacancy (denoted as VSe) has been …

The ever-growing development of biomass-based chemicals calls for a better understanding
of the specificities of the corresponding catalytic processes. In this quest, ab initio modeling …

Catalytic fast pyrolysis using the zeolite ZSM-5 is an attractive process for converting
lignocellulosic biomass into fuels and chemicals. Ga-modified ZSM-5 has demonstrated …

DFT simulations predicted the CO bond cleavage in glycerol on Brønsted acidic Pt-WO x
catalyst under a hydrogen atmosphere to be via a “protonation dehydration” mechanism …

Hydrogen adatoms are a critical surface species for several reactions catalyzed by Fe
surfaces such as Fischer–Tropsch synthesis, ammonia synthesis, and the …

Even the simplest point defect in a two-dimensional (2D) material can have a significant
influence on its electronic, magnetic, and chemical properties. Defect repairing in 2D …