The selective corrosion of NiTi alloys was studied using density functional theory
calculations, and the dissolution trends of the NiTi-B2 and NiTi-B19′ phases in the initial …

The dehydrogenation of CH 3 CH 2 OH to produce CH 3 CHO and H 2 is crucial for
generating valuable chemicals. This study uses density functional theory (DFT) and …

The excellent corrosion resistance of Ti-Ni binary alloy highly depends on the thin passive
films spontaneously formed on the surface. For the Ni-rich 60NiTi, the TiNi 3 phase would …

The fixation of amoxicillin (AMX) by soils is a strategy to minimize the contamination of plants
and groundwater by this antibiotic. Ferrihydrite (Fh) is a mineral largely found in the soil, and …

Poorly selective mixed-metal cluster synthesis and separation yield reaction solutions of
inseparable intermetalloid cluster mixtures, which are often discarded. High-resolution mass …

We investigate the (surface) bonding of a class of industrially and biologically important
molecules in which the chemically active orbital is a 2 p electron lone pair located on an N or …

Here, we report a theoretical investigation, based on density functional theory calculations,
into the role of the occupation d-states on the adsorption properties of CH4, CO, H2 and …

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 …

The rational use of non-renewable energy sources such as methane (CH 4) has been
considered a promising alternative to several high-value chemicals. Therefore, there 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 …