An enhancement of the chemical activity of graphene is evidenced by first-principles modelling of the chemisorption of hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behavi...

We report intense, narrow line-width, surface chemisorption-activated and reversible ultraviolet (UV) photoluminescence from radiative recombination of the two-dimensional electron gas (2DEG) with photoexcited holes at LaAlO3/SrTiO3. The switchable luminescence arises from an electron transfer-driven modification of the electronic structure via H-chemisorption onto the AlO2-terminated surface o...

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies (Mason et al. Phys. Rev. B 2004, 69, 161401R) to calculate the chemisorption energy for CO on a variety of transition metal surfaces for various adsorbate densities and patterns. We identify adsorbate through-space repulsion, ...

For interfaces of some Ca silicates with aqueous solutions, the change of the potential in the chemisorption plane with Ca z+ activity in the surrounding liquid is calculated from adsorption data. The potential, averaged over the Ca 2+ sites, increases less with increasing Ca 2+ activity than the ~ potential and the potential averaged over the whole chemisorption plane. In some cases, distances...

The spin transport properties of a series of 3d transition metal(ii) phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with spin density functional theory. Our calculations show that ...

Surface modification of TiO2 with NaOH promoted the chemisorption, activation and photocatalytic CO2 reduction. An optimized loading amount of NaOH kept a good balance between CO2 chemisorption quantity and BET surface area of TiO2. This noble metal free method provides a simple pathway for effective multiple H(+)/e(-) CO2 photoreduction.

The chemisorption of N2O on thin Cs films has been studied by monitoring the time evolution of the sticking probability as well as the kinetics of the low-energy electron emission. By combining the data sets, two time domains become distinguishable: the initial chemisorption stage is characterized by a high sticking probability (0.1,S,1) and by a rather weak low-energy electron emission. The op...

This study examines the phenomena of the hormone-active fibers obtaining process, in the form of artificial insulin depot. As a fibrous carrier of insulin cation-exchange polyacrylonitrile (PAN) fibers and biodegradable polysaccharide alginate fibers were used. The process of obtaining fibrous artificial insulin depot was based on the chemisorption of insulin from insulin aqueous solutions by t...