A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb) doped Bismuth Ferrite Oxide (BiFeO3 ) for CO gas adsorption

Using density functional theory, the structural and electronic configuration of transition metal atom (Co, Cr, Cu, Mn, Mo, and Nb) doped BiFeO 3 (BFO) perovskite for adsorption of CO gas molecules have been studied in a systematic way. A detailed analysis of energy, geometry and an electronic configuration of transition metal atoms doped in A site of BFO perovskite structure towards CO adsorption is carried out. The CO gas molecule adsorption phenomenon on transition metal-doped BFO are investigated in terms of adsorption energy after geometry optimization, adsorption distance, charge density difference, and the spectrum of the density of states. Our results revealed that CO gas is chemisorbed on Mo-doped BiFeO 3 perovskite structure. Also, calculation results indicates that CO preferably adsorbs on Mo-doped BiFeO 3 with an adsorption energy of -1.0532 eV. Further results from the Density of states plot (DOS) suggest that Mo-doped BFO (010) can be introduced as a promising candidate in chemiresistive gas sensing devices for detecting CO gas molecule.