Ruthenium is a chemical element that can easily adopt various formal oxidation states from−
II to+ VIII in chemical bonds,(1, 2) thus giving rise to many compounds with interesting and …

The surface chemistry of late transition metal oxides is scientifically interesting and can play
a central role in commercial applications of heterogeneous catalysis. The late transition …

The maximum efficiency of a fixed catalytic surface occurs when the adsorbate–surface
interaction strength is optimal as per the Sabatier principle: strong enough to drive the …

Our first-principles density functional theoretical modeling suggests that NO oxidation is
feasible on fully oxidized single θ-Al2O3 supported platinum atoms via a modified Langmuir …

By combining density functional theory calculation and microkinetic analysis, NO oxidation
on the platinum group metal oxides (PtO2, IrO2, OsO2) is investigated, aiming at shedding …

Experimental and computational results for different ruthenium nitrosyl porphyrin complexes
[(Por) Ru (NO)(X)] n+(where Por2−= tetraphenylporphyrin dianion (TPP2−) or …

We have used a combination of density functional theory (DFT) and kinetic Monte Carlo
(KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on …

We have used density functional theory (DFT) calculations to investigate the oxidation of
ammonia (NH3) on a RuO2 (110) surface. We characterized the possible reaction pathways …

The surface chemistry of NOx on metal oxides is important to environmental catalysis. Here
we employ plane-wave, supercell DFT calculations to characterize NOx chemistry at the …

Combining state-of-the-art density functional theory (DFT) calculations with high resolution
core level shift spectroscopy experiments we explored the reaction mechanism of the …