Group 8B transition metal-doped (5,5) boron nitride nanotubes for NH3 storage and sensing: a theoretical investigation

Autor:	Banchob Wanno, Nadtanet Nunthaboot, Ployvadee Sripadung
Rok vydání:	2019
Předmět:	010405 organic chemistry Chemistry Doping General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Adsorption Transition metal Boron nitride Atom Density of states Physical chemistry Molecule Density functional theory
Zdroj:	Monatshefte für Chemie - Chemical Monthly. 150:1011-1018
ISSN:	1434-4475 0026-9247
DOI:	10.1007/s00706-019-02403-9
Popis:	The adsorptions of ammonia (NH3) molecule on armchair (5,5) boron nitride nanotube (BNNT) with and without the doping of group 8B metals (TM), i.e., Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, or Pt were investigated using the density functional theory calculation at the B3LYP/LanL2DZ theoretical level. The adsorption energies confirm that the NH3 adsorption ability of the BNNT is improved by TM atom doping in which Pt‒BNNT displays the highest adsorption ability. The electronic properties such as energy gaps and density of states of TM‒BNNTs are significantly modified after NH3 adsorptions. Therefore, the TM‒BNNTs can be applied for storage and sensing of NH3 molecule.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c1488caaa9ec5ac6c333b6cfd661e948 https://doi.org/10.1007/s00706-019-02403-9 Zobrazit plný text záznamu Full text from SpringerLink