Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

Mohammad Reza Jalali Sarvestani; Roya Ahmadi

Volume 5, Issue 1 , January 2020, , Pages 34-44

  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 ...  Read More