Related papers: Ethanol chemisorption on core-shell Pt-nanoparticl…
The deuteration of molecules forming in the ices such as methanol (CH$_3$OH) is sensitive to the physical conditions during their formation in dense cold clouds and can be probed through observations of deuterated methanol in hot cores.…
Fundamental understanding of the reactivity between coating material of Li-ion battery cathode and electrolyte is important in order to obtain suitable coating candidates. Herein, we study ethylene carbonate (EC) adsorption and…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
The vibrational and structural properties of a single-domain Si(001)-(2x1) surface upon ethylene adsorption have been studied by density functional cluster calculations and high-resolution electron energy loss spectroscopy. The detailed…
The dependence of the structure of a phospholipid layer (DSPC and SOPC) adsorbed on a hydrosol substrate on the concentration of NaOH in a solution of 5-nm silica particles has been studied by X-ray reflectrometry with the use of…
Although numerous investigations reveal the gas physisorption characteristics of porous materials and a variety of theories have also established to describe gas physisorption during the past century, the essence of physisorption behavior…
The presence of methyl alcohol or methanol (CH$_3$OH) in several astrophysical environments has been characterized by its high abundance that depends on both the production rate and the destruction rate. In the present work, the…
Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
The electrocatalytic activity of oxophilic Ag nanoparticles, combined with small amounts of Pd and Au, was investigated for ethanol oxidation reactions (EOR) and glycerol oxidation reactions (GOR) in alkaline media. The EOR and GOR results…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
Proton exchange membrane fuel cells hold promise as energy conversion devices for hydrogen-based power generation and storage. However, the slow kinetics of the oxygen reduction at the cathode imposes the need for highly active catalysts,…
In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…
The adsorption of gas molecules (CO, NH$_3$, CO$_2$ ) on Polyaniline Emeraldine salt has been performed to study gas sensing. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations have been…
In this paper, the self-assembly of condensed droplets on smooth and constrained surfaces under saturated vapor atmosphere of ethanol and methanol binary system is reported. Hexagonally ordered array of pores are obtained on smooth surfaces…
The dynamics following the photoexcitation of Na and Li atoms located on the surface of helium nanodroplets has been investigated in a joint experimental and theoretical study. Photoelectron spectroscopy has revealed that excitation of the…
The extent of irreversible deactivation of Pt towards hydrogen oxidation reaction (HOR) due to sulfur adsorption and subsequent electrochemical oxidation is quantified in a functional PEM fuel cell. At 70 {\deg}C, sequential hydrogen…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…