Elucidating the Ambient Stability and Gas Sensing Mechanism of Nickel-Decorated Phosphorene for NO<sub>2</sub> Detection: A First-Principles Study
Soufiane Krik, Matteo Valt, Andrea Gaiardo, Barbara Fabbri, Elena Spagnoli, Maria Caporali, C. Malagù, P. Bellutti, V. Guidi
Abstract
are given by charge transfer analyses, occurring at the surface during the adsorption of oxygen molecules and the interaction with the target gas.
Topics & Concepts
PhosphoreneNickelBlack phosphorusAdsorptionMaterials scienceChemical physicsBand gapOxygenDensity functional theoryMoleculeChemical engineeringInorganic chemistryChemistryOptoelectronicsComputational chemistryPhysical chemistryMetallurgyOrganic chemistryEngineering2D Materials and ApplicationsGas Sensing Nanomaterials and SensorsMXene and MAX Phase Materials