Adsorption of gas molecules (CO, CO$${2}$$, NO, NO$${2}$$, and CH$${4}$$) on undoped and Ag-doped bismuth ferrite oxide (BFO) by DFT investigation
Source abstract
Abstract
AbstractBismuth 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
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Ga2O3 and related materials · ZnO doping and properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (33)
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