The molecular behavior of some pyridine derivatives as corrosion inhibitors of iron and
aluminum in acid media, were studied quantum electrochemically. The calculations were …

Self-consistent periodic DFT–GGA calculations are used to investigate the methanol
decomposition pathway on both equilibrium and stretched Cu (111) surfaces. The …

Herewith, an overview of the group's collaborative research efforts on the development and
deployment of computational approaches to understand materials and tools at different …

The non-oxidative dehydrogenation of methanol to formaldehyde is considered a promising
method to produce formaldehyde and clean hydrogen gas. Although Cu-based catalysts …

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

The decomposition of methanol on the Ni (111) surface has been studied with the
pseudopotential method of density functional theory− generalized gradient approximation …

Methanol steam reforming is a promising reaction for on-demand hydrogen production.
Copper catalysts have excellent activity and selectivity for methanol conversion to hydrogen …

Self-consistent periodic density function theory is employed to investigate formaldehyde
(CH2O) oxidation by platinum supported on perfect anatase TiO2 (101) surface in the …

Computational design of catalysts is currently an area of significant interest. While this area
has made great strides in recent years, these methods have mainly been applied to solid …

Size and support effects in the oxidative decomposition of methanol on amorphous alumina
supported subnanometer palladium clusters were studied under realistic reaction conditions …