Metal doped black phosphorene for gas sensing and catalysis: A first-principles perspective

Transition metal doped black phosphorene is widely studied for gas sensing and catalysis applications. In this work, we find that for Au, Ag and Pt dopants, the black phosphorene with two P atoms being substituted by one metal atom is more stable than the one with only one P atom being substituted. Among them, Au-2P and Ag-2P can be used for NO gas detection and sensing under strain between-6% and 6%. Au-, Ag-and Pt-2P all show better catalytic performance toward hydrogen evolution reaction than pristine black phosphorene. However, only Au-2P and Ag-2P can maintain the excellent catalytic activity under extra strain in the range of-6% to 6%. This work is not only an important supplement to the basic research of doped black phosphorene, but also important for guiding preparation and practical applications of doped black phosphorene in the future.