A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
H.M. Badran; Eid, Kh.M.; Ammar, H.Y.;
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.
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.
Other data
| Title | A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage | Authors | H.M. Badran ; Eid, Kh.M.; Ammar, H.Y. | Keywords | Boron nitride; NH3; Nano-cage; Electric field; Solvent; Adsorption | Issue Date | Jun-2020 | Publisher | ELSEVIER | Journal | Journal of Physics and Chemistry of Solids | Volume | 141 | Start page | 109399 | ISSN | 00223697 | DOI | 10.1016/j.jpcs.2020.109399 |
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