Theoretical insights into tunable photocatalytic water splitting performance of black phosphorus quantum dots through doping different nonmetallic heteroatoms

Release time:2025-07-14 Hits:

Key Words:OXYGEN REDUCTION; HYDROGEN; ELECTROCATALYST; DEPENDENCE; NANOSHEETS; MECHANISM; MXENE

Abstract:Using density functional theory, this study investigates the effects of nonmetallic atom doping on the optical and electrochemical properties of black phosphorus quantum dots (BPQDs). The formation energy analysis reveals that second-period nonmetal atoms, including boron (B), carbon (C), nitrogen (N), and oxygen (O), exhibit negative formation energies and high stability as dopants. Formation energy increases with the period of the dopant atom. Substitutional doping modifies the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of pristine BPQD, altering their ultraviolet-visible absorption spectra. Notably, B doping reduces the hydrogen evolution reaction (HER) barrier to 0.11 eV. Free energy calculations indicate that BPQDs doped with silicon (Si), selenium (Se), and tellurium (Te) exhibit exceptional electrocatalytic activity, with Te-doped BPQDs achieving the lowest oxygen evolution reaction (OER) overpotential at 0.82 V. Additionally, reduced H+ concentration under acidic conditions lowers the OER energy barrier. These findings underscore the role of nonmetallic atom doping in enhancing the electrocatalytic performance of BPQDs and provide theoretical insights for designing high-performance phosphorus-based OER and HER catalysts.

Volume:101

Issue:

Translation or Not:no