The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ab initio calculations for the system H2/Pd(100) we sh...

Adsorption of glycine on the acid site of H-ZSM-5 has been studied at an embedded ONIOM (MP2/6-31G(d,p): UFF) level of theory. Four possible modes of adsorptions are considered. The zwitterionic adsorption is the most stable conformation with the highest adsorption energy of 47.22 kcal/mol. The glycine zwitterion is protonated and stabilized by the anionic zeolite framework. The second most sta...

The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Comparison of the H2 adsorption capability of Sc over Ti-decorated 4ND-CNxNT shows that Ti cannot be u...

In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

The inhibition of corrosion on mild steel in 1M H2SO4 by a heterocyclic compound namely cefuroxime axetil has been studied by weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy methods. The adsorption characters of the inhibitor on mild steel, free energy change and energy of activation of the inhibition process have been calculated from the results. The inhibi...

The objective of this study was to assess the adsorption potential of activated carbon (AC) asan adsorbent for the removal of Murexide (Mu) from aqueous solutions. The influence of variablesparameters including pH, amount of adsorbent, sieve size of adsorbent, temperature and contact timeon Mu removal was studied. Following optimization of variables, the relation between concentrations ofdye re...

The dispersion behavior of particles is of great significance in selective flocculation flotation. The interfacial interaction between coal and the main impurity mineral (kaolinite) particles with the effect of an anionic polyacrylamide (PAM A401) was explored by the extended Derjagin–Landau–Verwey–Overbeek (DLVO) theory. The involved surface free energy components of fine mineral particles wer...

Experimental aspect of the corrosion inhibition potential of adenine (AD), guanine (GU) and, hypoxanthine (HYP) was carried out using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods while the theoretical aspect of the work was carried out by calculations of semi-empirical parameters (for AM1, MNDO, CNDO, PM3 and RM1 Hamiltonians), Fukui functio...

The adsorption of polymers to surfaces is crucial for understanding many fundamental processes in nature. Recent experimental studies indicate that the adsorption dynamics is dominated by non-equilibrium effects. We investigate the adsorption of a single polymer of length N to a planar solid surface in the absence of hydrodynamic interactions. We find that for weak adsorption energies the adsor...

An adsorption system driven by solar heat or waste heat can help to eliminate the use of ozone depletion substances, such as chlorofluorocarbons (CFCs) and hydro-chlorofluorocarbons (HCFCs). In recent years, adsorption system has witnessed an increasing interest in many fields due to the fact that this system is quiet, long lasting, cheap to maintain and environmentally benign. Although adsorpt...