Adsorption of gas molecules (CO, CO2, NO, NO2, and CH4) on undoped and Ag-doped bismuth ferrite oxide (BFO) by DFT investigation

Bismuth ferrite oxide (BFO) has enormous potential in nanoelectronics. BFO is a potential structure for the detection of hazardous gas analytes. Investigation into the adsorption of gas molecules (CO, CO 2 , NO, NO 2 , and CH 4 ) on undoped and Ag-doped BFO by density-functional theory (DFT) has been reported in the present communication. The bandgaps, density of states, total adsorption energy, charge transfer, and charge density difference are calculated for undoped and Ag-doped BFO. Band structure calculations confirm that Ag-BFO is a semiconductor with a bandgap about the fermi level. The adsorption mechanism of Ag-BFO was found to be more favourable in energy terms than pure BFO. Ag-BFO provides robust adsorption arrangements for gas molecules. During adsorption, the charge density difference accumulated over the gas molecules, indicating acceptor behaviour in reaction with Ag-BFO. This study clearly confirms that Ag-BFO can provide the most stable adsorption configurations for the adsorbed gas molecules. Graphic abstract