CO-induced Pd segregation and the effect of subsurface Pd on CO adsorption on CuPd surfaces.

We report results of our study on the adsorption of CO on CuPd surfaces with bulk stoichiometric and nonstoichiometric layers using density functional theory (DFT). We found that the presence of Pd atoms in the subsurface layer promotes the adsorption of CO. We also observed CO-induced Pd segregation on the CuPd surface and we attribute this to the strong CO-Pd interaction. Lastly, we showed that the adsorption of CO promotes Pd-Pd interaction as compared to the pristine surface which promotes strong Cu-Pd interaction. These results indicate that CO adsorption on CuPd surfaces can be tuned by taking advantage of the CO-induced segregation and by considering the role of subsurface Pd atoms.

High-uptake graphene hydrogenation: a computational perspective.

We review the physical mechanisms that lead toward the conversion of graphene into its fully hydrogenated counterpart, which is a material that possesses properties closer to those of diamond than graphene. These are discussed from a theoretical perspective, i.e., from calculations based on density functional theory. We first discuss stability trends in small clusters of adsorbed hydrogen, as well as surface structure and concurrent reactivity changes for graphene one-face and two-face hydrogenation. Effects of adsorbed hydrogen on graphene electronic states, which are essential to adsorbed hydrogen structure discrimination, are also discussed.

Applying computational nanomaterials design to the reactive ion etching of NiO thin films-a preliminary investigation.

We have developed and proposed a model for reactive ion etching (RIE) process design of nickel oxide thin films using a computational materials design based on ab initio calculations. On etching NiO, we found that it was necessary to have hydrogen-based reactive gases in the initial state in order to enhance RIE (e.g. NH(3), CH(4)). We strongly suggest the use of CH(4) or any H-based gas source other than CHF(3) to enhance RIE process.

Photostimulated desorption and ortho-para conversion of H2 on Ag surfaces.

Photostimulated desorption and change of the ortho-para ratio of H2 physisorbed on Ag at 7 K are reported. After pump laser excitation at 193 nm neutral H2 desorbing in a nonthermal process is state selectively detected by resonance-enhanced multiphoton ionization. At weak pump laser fluence the natural ortho-para conversion of H2 on Ag was monitored to proceed with a conversion time of approximately 780 s, which is in good agreement with predictions based on an electron-exchange-hyperfine-contact model. With increasing pump laser fluence, the ortho-para ratio decreases faster, suggesting photoassisted ortho-para H2 conversion.