Hydrogen detection on black phosphorene doped with Ni, Pd, and Pt: Periodic density functional calculations

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 H-2 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. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.