We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Electrocatalytic reduction is a promising approach to remediate nitrate (NO3–), one of the
world's most widespread water pollutants. In the present work, we elucidate activity and …

Nanostructured porous tungsten oxide materials were synthesized by the means of
electrochemical etching (anodization) of tungsten foils in aqueous NaF electrolyte …

Designing efficient oxygen reduction reaction (ORR) and oxygen evolution reaction (OER)
electrocatalysts is momentous for energy storage and conversion, as well as sustainable …

It was found that copper-modified covalent triazine frameworks (Cu-CTF) efficiently catalyze
the electrochemical reduction of nitrate and promote N–N bond formation of nitrous oxide …

The reactivity of heterogeneous metal catalysts can be a strong function of the coverage of
adsorbates. For example, Pt-catalyzed NO oxidation to NO2 requires high concentrations of …

Ammonia oxidation is operated at different temperatures over Pt catalysts of different
structures to recover different products. In this work, we elucidate the dependency of …

A modeling and simulation study on Pt-catalyzed conversion of automotive exhaust gases is
presented. The model is based on a newly developed surface reaction mechanism …

A density functional theory (DFT) database of 66 Pt (111)/O formation energies is presented.
We fit this database of formation energies to a range of cluster expansions (CEs) of …

We have calculated surface energies and surface magnetic order of various low-indexed
surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using …