![]() Therefore, this study concluded that Cu-BNNT can be used as a superior sensor material with high sensitivity, selectivity and favorable recycle time for CO gas. Furthermore, based on the sensor performance analysis, it was found that Cu-BNNT also has favorable desorption characteristics for CO. This is further confirmed by the density of state, energy gap and charge transfer analyses. The calculated spectra indicate that MB 24 (M Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. We obtain the total energy per formula unit of compounds for different lattice parameters with a step of 2 and adopting in all cases a cubic lattice. In particularly, according to the results of adsorption energy, Cu doped BNNT (Cu-BNNT) system shows a high selectivity toward CO molecule compared with other metal doped systems. Harem Lemons Yuri and It wasnt expected nor wanted, but Ive been reborn in the Naruto-verse, and Ill do my best to. Youll get a detailed solution from a subject matter expert that helps you learn core concepts. The structural optimization of the compounds Co 2 ZAl Z Sc, Ti, V, Cr, Mn, Fe is performed using the total energy minimization method. As a result, it was found that the gas adsorption performance of BNNT is obviously enhanced due to the introduction of TM dopant atom. TM are then doped in the B or N vacancy of BNNT to improve the sensitivity and selectivity. ![]() In addition, the double exchange is the mechanism responsible to the stabilization of the ferromagnetism for Ce, V, Ti and Co whereas for Mn case, it is the p-d exchange. The results indicate all the considered gases are physically adsorbed by weak interaction on the pure BNNT, revealing that pure BNNT has poor sensing performance for these gases. (i) The element Cr has the highest melting point because the metallic bonding is strongest due to the presence of five unpaired electron (d(5) configuration ) (ii) The element Mn acts as a strong oxidising agent because it has 3d(5) configuration ( very stable) in +2 oxidatin state. Analysis of the difference in energy between FM and DLM states confirmed that the FM is more stable for Cr, V and Ti cases, while it was the DLM for Mn and Co dopants. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu or Zn, was investigated using the density functional theory calculation. The adsorption of CO, CO 2, CH 4, H 2, N 2 and N 2O on armchair (5,5) boron nitride nanotube (BNNT) with and without the doping of transition metals (TM), i.e. ![]()
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