پديدآورندگان :
Rezaei-Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Azadi Doreh Sedigheh sedigheh.azadi@yahoo.com Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Bizhangi Haniyeh Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran
كليدواژه :
BPNTs , DFT , CO2 , N , doped , NQR
چكيده فارسي :
In this research, we considered 12 models for adsorption of CO2 gas on the exterior and interior of pristine and N- doped zigzag boron phosphide nanotube (BPNTs). The geometrical structures of all models are optimized by using DFT theory. The results reveal that the adsorption process in all models is exothermic in view of thermodynamic approach. The nuclear quadruple resonance (NQR) results show that the CQ parameter of first layer increase slightly from pristine model. In the DOS spectrum Egap is in the range of 2.56 to 2.64 eV. And with adsorbing CO2 gas the energy gap, global hardness and electrical potential change slightly from original values. The computational results illustrate the BPNTs is good candidate to adsorb and detect CO2 gas.
