Mohammad Reza Jalali Sarvestani; Roya Ahmadi
Abstract
This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic ...
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This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole.
Mohammad Reza Jalali Sarvestani; Roya Ahmadi
Abstract
In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier ...
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In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them and some important parameters such as adsorption energy, Gibbs free energy changes, enthalpy variations, the thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap and electrophilicity were obtained and inspected. The achieved results indicate that by doping graphene with silicon and germanium the adsorption process has become more spontaneous, exothermic and experimentally feasible. The influence of temperature on the adsorption procedure was also checked out and the results indicate that 298.15 K is the optimum temperature for the desired process at all of the evaluated configurations. The HOMO-LUMO related parameters reveal that the pure and also doped nano-adsorbents are not appropriate sensing material in the construction of conductometric sensors but they can act as an eminent neutral ion carrier in the development of a potentiometric ion selective electrode for determination of silver (I) cations.