ABSTRACT: Hybrid density functional play a vital role in density functional theory (DFT) calculations. CO and CO2 gases are toxic gases in the environment. Using first-principles within DFT, the effects of the hybrid density functionals MPW1PW91 and B3LYP on the adsorption performance of CO and CO2 gases on Si-decorated Boron-nitride (SiBN) nanosheets are studied. Energy gaps and adsorption energies have been calculated to know the adsorption performance of CO and CO2 by utilizing MPW1PW91 and B3LYP hybrid density functionals at 6-31G level. The results show that, the adsorption performance changes if the functional is changed. It was found that, sensing performance improves for CO while degrades for CO2 as we change the functional from MPW1PW91 to B3LYP. The results indicate that for all the complexes, energy gaps decrease as we move from the functional MPW1PW91 to B3LYP..
Key words: Boron-nitride nanosheet; gas sensor; DFT, basis set, gas sensor, density functional.
[1]. A. D. Becke, "Real-space post-hartree–fock correlation models," The Journal of chemical physics, vol. 122, no. 6, p. 064101, 2005.
[2]. T. Enevoldsen, J. Oddershede, and S. P. Sauer, "Correlated calcula-tions of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: Soppa and soppa (ccsd)," Theoretical Chemistry Accounts, vol. 100, no. 5, pp. 275–284, 1998.
[3]. J. P. Perdew and Y. Wang, "Pair-distribution function and its coupling-constant average for the spin-polarized electron gas," Physical Review B, vol. 46, no. 20, p. 12947, 1992.
[4]. M. Hansen, M. Wendt, F. Weinhold, and T. Farrar, "Experimental and theoretical spin-spin coupling constants for [15n] formamide," Molecular Physics, vol. 100, no. 17, pp. 2807–2814, 2002.
[5]. F. Cora*,` "The performance of hybrid density functionals in solid state chemistry: the case of batio3," Molecular Physics, vol. 103, no. 18, pp. 2483–2496, 2005.