Monte Carlo simulations were employed to gain insight on HCN adsorption mechanism on LTA zeolites with different alkali metal cations, Li, Na, and K. Adsorption isotherms were calculated at four different temperatures at and above the normal boiling point of HCN. Results show that adsorption capacity depends on the type of the extraframework cation and Li-LTA showed the highest HCN adsorption c...

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...

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...

In this research, the effects of Al&S doped on the HCN interaction with beryllium oxide nanotube (BeONTs) are investigated by using density functional theory at the cam-B3LYP/6-31G (d) level of theory. Inspection of computational results reveals that the adsorption energies of all considered models are in range of −1.39 to −31.84 Kcal/mol and exothermic in view of thermodynamic approach. Due to...

In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. 2] Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table allow for the fast screening for new catalytic materials and have lead to firs...

BACKGROUND Cigarette smoking is a well recognized cause of diseases such as lung cancer, chronic obstructive pulmonary disease and cardiovascular disease. Of the more than 5000 identified species in cigarette smoke, at least 150 have toxicological activity. For example, formaldehyde and acetaldehyde have been assigned as Group 1 and Group 2B carcinogens by IARC, and hydrogen cyanide has been id...

The adsorption of alanine is studied on a Pd(111) surface using X-ray photoelectron spectroscopy (XPS) and temperature-programmed desorption (TPD). It is found that alanine adsorbs into the second and subsequent layers prior to completion of the first monolayer for adsorption at 250 K, while at 300 K, alanine adsorbs almost exclusively into the first monolayer with almost no second-layer adsorp...

Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature. The potential energy surface is used to find the equilibrium site and configuration of a molecule on the surface and its corresponding adsorption energy. The ...

<p>Kesambi seed oil (<em>Schleichera oleosa</em>) is one of the resources that can be utilized as an alternative to substitute palm in cooking production due its lower moisture content, peroxide value, and saponification number. However, high level free fatty acid (FFA) cyanide (HCN) contents kesambi requires further purification prior commercialization. In this study, process...