A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage

Abstract

The interaction between ammonia gas (NH3) and boron nitride nano-cage (B12N12) have been investigated under the effect of the surrounding media as well as the presence of external electric field using the B3lyp/6-31g(d) level of theory. In gas phase and water medium, the NH3 molecule was chemically adsorbed on B12N12 cluster with adsorption energy of −1.32 and −1.61 eV as well the HUMO-LUMO gap was lowered by 0.1 and 0.2 eV, respectively. An external electric field (EF) of intensity −1.028 up to 1.028 V/Å was applied. The negative values of the EF gradually enhance the adsorption energy to be −2.80 and −3.71 eV while the positive values of the EF gradually inhibit the adsorption energy to be −0.21 and −0.01 eV for gas phase and water medium, respectively. In addition, the presence of the EF noticeably affect the dipole moment, and the HOMO-LUMO energy gap. Our results may be useful for B12N12 applying as NH3 detector or removing material in either gas phase or water medium.