LAUSR

Abstract This article reports predicted hydrogen sensing performance data for black phosphorene (BP) monolayer doped with group 10 elements (Ni, Pd, and Pt) at the HSE06/Def2-TZVP level of theory. Different among others, the H2 molecule adopted a parallel configuration over the Ni-BP surface in the armchair direction. The stabilization of hydrogen over the four BP sensors led to small adsorption energies (up to −0.27 kcal/mol). The BP modification led to an indirect bandgap and n-type doping behavior. The reported results confirmed that nickel doping could transform the pristine BP to a sensitive, reusable sensor (recovery time up to 1.6 ps) with reasonably high response of 28.2 at room temperature. In selectivity terms, however, the Ni-BP was found to be an efficient sensor for hydrogen purification. The Ni-BP material was the best work function sensor in this series as well. However, the Pt-BP sensor demonstrated a higher selectivity (4.56) in nitrogen. The results were also discussed in terms of the quantum theory of atoms in molecules (QTAIM), non-covalent interactions (NCI), formation energy, and surface diffusion. These data would be quite relevant to the rational design of novel sensors of hydrogen.