Vehicular engines operating under lean burn conditions are becoming more popular than
conventional Otto gasoline engines, running at a chemically correct (stoichiometric) air to …

Density functional theory is used for the evaluation of surface segregation, trends for
dissolution of Pt surface atoms in acid medium, and oxygen reduction reaction activity of …

Atomic layer deposition (ALD) was employed to synthesize supported Pt–Pd bimetallic
particles in the 1 to 2 nm range. The metal loading and composition of the supported Pt–Pd …

A coverage‐dependent, mean‐field microkinetic model of catalytic NO oxidation, NO+ 0.5
O2⇌ NO2, at a Pt (111) surface has been developed, based on large supercell density …

First-principles calculations were carried out to examine the catalytic activity of Pd and Pd–
Au alloy surfaces for CO oxidation. The influences of surface-ligand effect and lattice strain …

The direct synthesis of hydrogen peroxide (H2O2) from hydrogen (H2) and oxygen (O2) on
Pd (111), Pt (111), PdH (211) and Au0. 89Pd0. 11 (221) catalysts was investigated through …

NO oxidation is one of the most used catalytic routes for NO x removal, which is a pressing
environmental issue. As an emerging new class of catalysts, single atom catalysts (SACs) …

The removal of elemental mercury (Hg0) from coal-derived syngas at high temperatures is
desired to improve the thermal efficiency of the coal-to-chemical processes. First-principles …

Searching for none or less Pt-containing electrocatalytic materials for hydrogen evolution is
a promising way to reduce the cost of hydrogen production. Thus, a computational screening …

We present a density functional theory investigation of the adsorption properties of NO and
NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2 (001) surface …