In the past few years, research on the fabrication of deep eutectic solvents (DESs)-based
supported liquid membranes (SLMs) is increasing tremendously due to their significant …

Adsorption and activation of CO2 is a key step in any chemical reaction, which aims to
convert it to other useful chemicals. Therefore, it is important to understand the factors that …

The use of CO 2 to produce methanol is a reaction of growing interest, where bimetallic Cu-
M catalysts become relevant as an alternative to the known Cu/Zn/Al 2 O 3 catalyst …

Activation of CO2 is the first step towards its reduction to more useful chemicals. Here we
systematically investigate the CO2 activation mechanism on Cu3X (X is a first-row transition …

CO2, a predominant anthropogenic greenhouse gas, emerges as a primary factor in climate
change due to the increasing utilization of fossil fuels, necessitating immediate efforts for the …

Here we systematically investigate the CO2 and H2 activation and dissociation on small
CunZn0/+(n= 3–6) clusters using Density Functional Theory. We show that Cu6Zn is a …

The identification of the most important descriptors that drive the activation CO 2 on
transition-metal (TM) catalysts is a crucial step toward the conversion of CO 2 into value …

In this work, we report an ab initio investigation based on density functional theory
calculations within van der Waals D3 corrections to investigate the adsorption properties …

Density functional theory (DFT) studies have been performed on the unprecedented
adsorption of glyphosate pesticide on modified pyridine-like nitrogen-doped graphene …

Prediction of the lowest energy structure for transition metal clusters and related systems is
fundamental in cluster science. Advances in the structure search methods have reduced the …