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. All these investigations are carried out via using the first-principles DFT computations. This is further confirmed by the density of state, energy gap and charge transfer analyses. Where T is taken as T 3+ Sc, Ti, V, Cr, Mn, Fe, Co, and further investigations on their ground-state energies and equilibrium structural parameters, as well as the obtained magnetic and electronic properties, are performed by using DFT first-principles. 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. Georganics Active Biopharma AbaChemScene Life Technologies, Applied Biosystems, Ambion Nanda Kumar Yellapu, Bhaskar Matcha, Department of Zoology, Sri Venkateswara University, Tiruapati. Rule SCR 3.670 - Extension of time requirements. Layered ternary T-Al-C ceramics containing early transition metal Sc, Zr, and Hf, crystallize with the TnAl3Cn+2 formula, while others containing neighbor elements Ti, V, Cr, Nb, Mo, W, and Ta yield the Tn+1AlCn formula. As a result, it was found that the gas adsorption performance of BNNT is obviously enhanced due to the introduction of TM dopant atom. (January 2012) A mnemonic is a memory aid used to improve long-term memory and make the process of consolidation easier. TM are then doped in the B or N vacancy of BNNT to improve the sensitivity and selectivity. 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. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu or Zn, was investigated using the density functional theory calculation. (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. 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. Request PDF Theoretical study of interface structure and energetics in semicoherent Fe (001)/MX (001) systems (M Sc, Ti, V, Cr, Zr, Nb, Hf, Ta X C or N) We perform a systematic ab initio.
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