Multiple-atomic asymmetry effect on polarization-controlled photocatalytic properties in two-dimensional single-layer...

Area of Science:

• Materials Science
• Catalysis
• Renewable Energy

Background:

• Two-dimensional asymmetric materials offer intrinsic polarization for photocatalysis.
• Efficient polarization modulation in single materials for solar-to-hydrogen conversion is challenging.
• Controlled polarization is crucial for promoting catalytic reactions in photocatalysts.

Purpose of the Study:

• To investigate the enhancement of catalytic activities by adjusting multiple-atomic asymmetry in MoSiGeX2Y2 materials.
• To elucidate the mechanism of multiple-atomic asymmetry regulation on photocatalytic processes.
• To explore the potential of MoSiGeP2N2 as an efficient photocatalyst for water splitting.

Main Methods:

• First-principles calculations were employed to study single-layer MoSiGeX2Y2 (X, Y = N, P, As; X ≠ Y) materials.
• The regulation mechanism of multiple-atomic asymmetry on photocatalysis was thoroughly elucidated.
• Analysis of energy barriers for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) was performed.

Main Results:

• Adjusting multiple-atomic asymmetry in MoSiGeX2Y2 enhances catalytic activities.
• Multiple-atomic asymmetry induces enhanced polarization, significantly decreasing energy barriers for HER and OER in MoSiGeP2N2.
• MoSiGeP2N2 exhibits efficient optical absorption and a high photocurrent peak, indicating excellent photoelectric conversion behavior.

Conclusions:

• Multiple-atomic asymmetry effectively controls polarization in two-dimensional materials for enhanced photocatalysis.
• MoSiGeP2N2 demonstrates significant potential for boosting photocatalytic solar-to-hydrogen conversion.
• This work provides new insights into polarization-controlled photocatalysis for improved solar energy applications.