Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 8, Issue 39, Pages 20570-20580Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ta08553g
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Funding
- National Natural Science Foundation of China [11974068]
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Black phosphorus has attracted ever-growing interests as an abundant and low-cost nonmetal photocatalyst for renewable energy generation. To achieve high efficiency for practical implementation, it is imperative to understand the regulation for tuning the chemical activity and meanwhile suppressing photocarrier recombination in black phosphorus. Here for the first time, we exploit the typical point defects in phosphorene to activate its basal plane and optimally modulate the photocarrier dynamics for solar-driven nitrogen reduction reaction (NRR). Combining first-principles calculations and time-dependentab initiononadiabatic molecular dynamics simulations, we elucidate the exact influence of each type of defect on the reduction capability and lifetime of photogenerated carriers as well as the NRR activity and selectivity of phosphorene. These results provide essential knowledge for precise design of high-efficiency nonmetal photocatalysts for hydrogen fuel storage at the atomic level.
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