Adsorption Behaviour of Pb and Cd on Graphene Oxide Nanoparticle from First-Principle Investigations.

Graphene oxide (GO) is considered as a promising adsorbent material for the removal of metal from aqueous environments. Here, we have used the density functional theory (DFT) approach and a combination of parameters to characterise the interactions of GO with lead (Pb) and cadmium (Cd), i.e.

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge.

In this study, we present theoretical X-ray absorption near-edge structure (XANES) spectra at the K-edge of oxygen in zirconia containing Ni dopant atoms and O vacancies at varying concentrations. Specifically, our model system consist of a supercell composed of a zirconia (ZrO) matrix containing two nickel dopants (2Ni), which substitute two Zr atoms at a finite separation. We found the 2Ni atoms to be most stable in a ferromagnetic configuration in the absence of oxygen vacancies.

X-ray Absorption Near-Edge Structure (XANES) at the O -Edge of Bulk CoO: Experimental and Theoretical Studies.

We combine theoretical and experimental X-ray absorption near-edge spectroscopy (XANES) to probe the local environment around cationic sites of bulk spinel cobalt tetraoxide (Co3O4). Specifically, we analyse the oxygen -edge spectrum. We find an excellent agreement between our calculated spectra based on the density functional theory and the projector augmented wave method, previous calculations as well as with the experiment.

Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces.

We use density functional theory-based calculations to study structural, electronic, and magnetic properties of two key reaction intermediates on a hematite, [Formula: see text]-FeO, photoanode during the solar-driven water splitting reaction. Both intermediates contain an oxygen atom bonded to a surface iron atom. In one case, the adsorbed oxygen also forms a peroxo bond with a lattice oxygen from hematite; in the second case no such bond is formed.

Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: the case of alizarin.

The influence of a water solvent on the optical absorption properties of alizarin is investigated using time-dependent density functional theory (TDDFT). The solvent is modeled at two different levels of theory: a structureless dielectric medium, using a polarizable continuum model, and the explicit inclusion of water molecules which are treated at the same level of theory as the solute. Thermal effects on the photoabsorption spectra are included by combining TDDFT with first principle molecular dynamics.