We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These fin...

Using a pair bond type model for the interatomic interactions. we determine surface scgregation on clean, H, 0 and CO covered surfaces of various alloys. Furthermore, we study surface segregation caused by bulk hydrogen absorption. Numerical results are presented for Pd ,Zr, ~ H, We find, that strong surface segregation may result from chemisorption of 0 and CO and from absorption of H in the b...

Ž . Ab initio embedded cluster calculations of water interaction with the TiO 110 surface predict that molecular adsorption 2 is more favorable than dissociative chemisorption. Unlike all previous calculations, this result is in agreement with recent temperature-programmed desorption and modulated beams experiments. Calculated surface relaxation, water adsorption energy and the densities of ele...

A theoretical model of haemoglobin is presented to explain an anomalous cationic Hofmeister effect observed in protein aggregation. The model quantifies competing proposed mechanisms of non-electrostatic physisorption and chemisorption. Non-electrostatic physisorption is stronger for larger, more polarizable ions with a Hofmeister series Li+< K+< Cs+. Chemisorption at carboxylate groups is stro...

Interference laser spectroscopy was used to study the macrokinetics of absorption of carbon dioxide by aqueous solutions of chemisorbents. Chemisorption was shown to be a complex and multistage process. Its evolution included the occurrence of a diffusion-controlled chemical reaction close to the interphase boundary, the appearance of instability, and the development of convection in the liquid...

H2 sequential dissociative chemisorption on small palladium clusters was studied using density functional theory. The chosen clusters Pdn (n = 2-9) are of the lowest energy structures for each n. H2 dissociative chemisorption and subsequent H atom migration on the bare Pd clusters were found to be nearly barrierless. The dissociative chemisorption energy of H2 and the desorption energy of H ato...