ADSORPTION BEHAVIOUR OF NITRIC OXIDE MOLECULES OVER Ni, Pd, AND Pt-EMBEDDED GRAPHITIC CARBON NITRIDE

Abstract

Nitric Oxide adsorption on Ni, Pt, and Pd-Embedded graphitic carbon nitride has been studied com putationally using density functional theory. PAW pseudopotential with PBE exchange-correlation functional in GGA approximation was used for the relax, SCF, electronics, and magnetic calcula tions. Kinetic energy cutoff 550 eV was set up for plane wave basis set with ‘Gaussian’ type smear ing and width 0.05 eV. After relaxing, we get adsorbed energy of NO-GCN, NO-Ni-GCN, NO Pd-GCN and NO-Pt-GCN are −1.68 eV, −8.63 eV ,−6.61 eV, and −8.74 eV respectively. When functional transitional metals are embedded in GCN by adsorption of NO to its surface the results show that new energy states are introduced near the Fermi surface and modify the electronic prop erties of the system and the structure becomes a wrinkle. It means the conductivity of the system is considerably increased. Fermi energy of the GCN, NO adsorbs on GCN, NO adsorbs on Ni, Pd, Pt Embedded GCN are −1.72 eV, −1.36 eV, −0.65 eV, −0.64 eV, and −0.61 eV respectively. The band gap of the GCN, NO adsorbs on GCN, NO adsorbs on Ni, Pd, Pt-Embedded GCN are 1.3 eV, 1.12 eV, 0.98 eV, 0.45 eV and 0.32 eV respectively. During the adsorption process, electrons are transferred from the TM-Embedded GCN to NO molecules, due to metal the charge transfer from d orbitals to the NO gas. So the bond length of NO in TM-Embedded GCN increases. The magnetic moment of these compounds is 0 µB except NO-Pt-GCN compound which has obtained 0.98 µB due to the dxy and dyz orbital of the Pt atom. The magnetic moment of Ni-GCN and Pd-GCN is found to be 0 µB.