What question did this study set out to answer?

The aim is to investigate how elemental variation in MoXY monolayers affects their photocatalytic properties.

January 17, 2026The Journal of Chemical Physics

Janus MoXY (X/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics

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Authors

HDHao DongNorth China Electric Power University YLYuna LiNorth China Electric Power University XHXin HeNorth China Electric Power University

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Implication

Investigation reveals how elemental variation regulates photocatalytic performance in low-dimensional materials, indicating new material selection strategies.

Key Points

The aim is to investigate how elemental variation in MoXY monolayers affects their photocatalytic properties.
Employed first-principles calculations to analyze polarization effects
Conducted nonadiabatic molecular dynamics simulations to assess carrier dynamics
Examined band edge positions and reaction energy barriers
Considered the effects of temperature and electron–phonon coupling on carrier lifetime
Elemental variation significantly alters polarization, affecting photocatalytic performance
Lowered reaction energy barriers enhance water-splitting efficiency
Nonadiabatic coupling strength impacts excited-state carrier properties
Inclusion of temperature and electron–phonon coupling influences carrier lifetimes

Cite This Study

Dong et al. (2026) studied this question.

synapsesocial.com/papers/696b26d7d2a12237a934a0f1 https://doi.org/10.1063/5.0307817

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Implication

Investigation reveals how elemental variation regulates photocatalytic performance in low-dimensional materials, indicating new material selection strategies.

Janus MoXY (X/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics

Discussion

Member takes

Implication

Key Points

Cite This Study

Janus MoXY (X/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics

Discussion

Member takes

Implication

Key Points

Cite This Study

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