Shape-dependent CO chemisorption on Pt nanocluster deposited on reduced TiO(110).

This article delves into the impact of nanoparticle shape on CO chemisorption and the reactivity of Pt nanocatalysts supported on reduced TiO(110). Distinct reactivity in carbon monoxide adsorption is observed among nanoparticles, all composed of 13 platinum atoms but varying in shape. The calculated formation and CO adsorption energies are correlated to the electronic properties of the system and the oxidation states of the Pt atoms involved.

Band edges positions prediction of the of Ag nanocluster-decorated titania surfaces and their relationship to NO and NO interaction from first-principles calculations.

Metal nanoclusters deposited on oxides have been widely used in photocatalysis playing an important role in the design of model catalysts with applications in heterogeneous catalysis. In particular, we are interested in the potential activity of these cluster-supported systems for the removal of nitrogen oxides either by possible catalytic reduction and/or by their adsorption. In this work, using first-principles methods, we evaluate the main characteristics of Ag (n = 1-4) nanoclusters isolated and deposited on anatase TiO(101) and rutile TiO(110) surfaces.