Density Functional Theory Mechanistic Study on HO Production Using an Organic Semiconductor Epindolidione.

Organic semiconductors have recently emerged as promising catalytic materials for oxygen reduction to hydrogen peroxide, HO, a chemical of great importance in industry as well as biology. While examples of organic semiconductor-mediated photocatalytic and electrocatalytic processes for HO production become more numerous and improve in performance, fundamental understanding of the reaction mechanisms at play have been explored far less. The aim of the present work is to computationally test hypotheses of how selective oxygen reduction to HO generally occurs on carbonyl dyes and pigments.

Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study.

The dynamical properties of physically and chemically adsorbed water molecules at pristine hematite-(001) surfaces have been studied by means of equilibrium Born-Oppenheimer molecular dynamics (BOMD) in the NVT ensemble at 298 K. The dissociation of water molecules to form chemically adsorbed species was scrutinised, in addition to 'hopping' or swapping events of protons between water molecules. Particular foci have been dynamical properties of the adsorbed water molecules and OH(-) and H3O(+) ions, the hydrogen bonds between protons in water molecules and the bridging oxygen atoms at the hematite surface, as well as the interactions between oxygen atoms in adsorbed water molecules and iron atoms at the hematite surface.

Verification of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulations.

Density functional theory (DFT) and Fourth-order Möller-Plesset (MP4) perturbation theory calculations are performed to examine the possibility of hydrogen storage in V-capped VC(3)H(3) complex. Stability of bare and H(2) molecules adsorbed V-capped VC(3)H(3) complex is verified using DFT and MP4 method. Thermo-chemistry calculations are carried out to estimate the Gibbs free corrected averaged H(2) adsorption energy which reveals whether H(2) adsorption on V-capped VC(3)H(3) complex is energetically favorable, at different temperatures.

Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations.

The hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complex was studied using second order Møller-Plesset (MP2) and density functional theory (DFT) methods with different exchange and correlation functionals. Four and five H(2) molecules can be adsorbed on C(3)Ti and C(3)Ti(+) complex respectively at all the levels of theory used. This corresponds to the gravimetric H(2) uptake capacity of 8.

Hydrogen uptake capacity of C2H4Sc and its ions: a density functional study.

We report the gravimetric hydrogen uptake capacity of C(2)H(4)Sc complex and isoelectronic ions using Density Functional Theory. We predict that C(2)H(4)Sc(+) can bind maximum seven hydrogen molecules in dihydrogen form giving gravimetric uptake capacity of 16.2 wt %, larger by about 2 and 4 wt % than the neutral and anion, respectively.