36 citations · 116 across the 8 of their papers we have counts for
4 papers · 1 filter
High CO tolerance of Pt/Ru nano-catalyst: insight from first principles calculation
Sergey Stolbov, Marisol Alcantara Ortigoza, Radoslav Adzic +1
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption e…
Effect of c(2x2)-CO overlayer on the phonons of Cu(001): a first principles study
Marisol Alcántara Ortigoza, Rolf Heid, Klaus-Peter Bohnen +1
We have examined the effect of a c(2x2) overlayer of CO on the surface phonons of the substrate, Cu(001), by applying the density functional perturbation theory with both the local…
Formation of Pt islets on facets of Ru nanoparticles: a first-principles study
Marisol Alcántara Ortigoza, Sergey Stolbov, Talat Rahman
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which h…
First principles calculations of the electronic and geometric structure of nanoalloy
Marisol Alcántara Ortigoza, Talat S. Rahman
\emph{Ab initio} calculations of the structure and electronic density of states (DOS) of the perfect core-shell nanoalloy attest to its symmetry and confir…