First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform first-principles calculations determine sensitivity and selectivity pristine, 1B, homonuclear 2B-doped graphdiyne, pentagraphene, phagraphene structures toward toxic phosgene (COCl2) gas molecule. strength perfect surfaces is negligible, while substitution boron studied substrates can make inert carbon allotropes into an active material for capturing COCl2 Further, charge density difference Lowdin analysis were computed provide additional insights understanding phenomenon clearly, results are completely consistent with observed trends. prominent changes in electronic structure boron-doped indicate strong reactivity molecules, thereby inducing significant variations conductivity or resistivity sensing device. π electron occupancy correlated materials phosgene. Overall, graphidyne 1B/2B-doped pentagraphene display high better performance, which makes them potential candidates target molecules. These fundamental atomic-scale may furnish novel outcomes rational design defect engineered detection