Kelvin Suggs

Atomic gold and palladium negative ion-catalysis of water to peroxide: fundamental mechanism

We have performed dispersion-corrected density-functional transition state calculations on atomic Au and atomic Pd anion catalysis of water to peroxide. From the energy barrier calculations and the thermodynamics of the reactions, we conclude that the atomic Au anion is an excellent catalyst; however, by comparison the atomic Pd anion has a higher catalytic effect on the formation of peroxide. The formation of [Au(H2O)2] and [Pd(H2O)2] anion molecular complexes in the transition state is identified as the fundamental mechanism for breaking the hydrogen bonding strength during the water catalysis, namely, the mechanism of nanocatalysis through negative ion resonances. Our theoretical results provide crucial insight into the mechanism of atomic Au and atomic Pd anion catalysis in good agreement with recent experimental observations.

Charge modification of metal atoms: Catalysis of Water to Peroxide

Here we investigate the optimization of the catalytic behavior of Au, Ag, Pd, Rh, and Os atomic systems via charge modification and conclude that anionic atomic systems are optimal and therefore ideal for catalyzing the oxidation of water to peroxide, with anionic Os being the best candidate. This conclusion should also be applicable to the oxidation of methane to methanol without CO2 emission, with the anionic Os being the best catalyst.