Density functional theory of Ni-doped (10, 0) single –walled carbon nanotubes for C2H2 and C2H4 sensing
Meqorry yusfi (a*), Riri Jonuari (a,c), Triati Dewi Kencana Wungu (a,b), Suprijadi (a,b)
a) Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia
*meqorryyusfi[at]sci.unand.ac.id
b) Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, Indonesia
c) Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia
Abstract
The adsorption of C2H2 and C2H4 gas molecules on Ni-doped singe-wall carbon nanotubes (Ni-CNT (10,0)) was investigated using Density functional theory (DFT). To discover the highest binding energy, three Ni-CNT configurations that are bridge, hollow, and top position of Ni on CNT were calculated. The Ni on the bridge configuration was found to be the most stable configuration based on binding energy and Ni-C bond length analysis. As addition of Ni to CNT, the band gap energy of CNT becomes narrower from 0.879 eV to 0.289 eV. The C2H4 adsorption energy was acquired stronger than C2H2 which resulting a smaller band gap. Also, the geometry change of the gases/Ni-CNT was investigated in this research. This result would be useful to proposed Ni-CNT as an active material for hydrocarbon gas sensor.
Keywords: CNT, Ni, Adsorption energy, DFT, band gap
Topic: Computational Physics