期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 141, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2020.109399
关键词
DFT; Boron nitride; NH3; Nano-cage; Electric field; Solvent; Adsorption
资金
- Deanship of Scientific Research, Najran University, Saudi Arabia [NU/ESCI/13/003]
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/angstrom 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.
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