A theoretical investigation of cyanide ion adsorption on the surface of pristine and Al-doped boron phosphide nanotube
کد مقاله : 1095-PHYSCHEM20
مهدی رضایی صامتی *، بهزاد دهقانی
دانشجوی دانشگاه ملایر
چکیده مقاله:
In this research, the effects of CN ion adsorption on the surface of the pristine, Al−doped boron phosphide nanotube (BPNTs) are investigated using density function theory (DFT). At first step all considered configuration models for adsorption CN ion on the surface of BPNTs are optimized at the B3LYP/6–31G (d) level of theory. From optimized structures the electrical, NMR, quantum descriptors such as global hardness, electrophilicity, gap energy, Fermi level energy, electronegativity, natural bond orbital (NBO) and molecular electrostatic potential (MEP) of all models are calculated and results are analyzed. The negative values of Eads reveal that the adsorption process of all models are exothermic, physisorption energetically favored, and spontaneous. These results also demonstrate that the Al doped of BPNTs is a good candidate to adsorb and detect of CN ion.
کلیدواژه ها:
: BPNTs, MEP, CN adsorption, Al- doped, NMR
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