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Design strategy for multi-spectral photothermal catalysis: A DFT study of acetic acid reforming over TM x B3N3S6 monolayers
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DOI：10.1016/j.surfin.2026.110240.png)
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Abstract
En 中文
Efficient harvesting of the full solar spectrum to drive chemical transformations remains a central challenge in sustainable hydrogen production. Here, we investigate two-dimensional (2D) TM x B3N3S6 monolayers as potential photothermal catalysts, identifying a thermodynamic energy requirement ( ΔGmax=1.35eV for the Os2 system) that matches well with the high-intensity near-infrared region of the solar spectrum. While Os2 exhibits the highest catalytic activity among the candidates, our results further highlight Ru2 and earth-abundant Ni2 ( ΔGmax≈2.0eV ) as strategic, visible-light-responsive alternatives that balance activity with practical scalability. Mechanistically, the observed performance is governed by an effective TM-S covalent coupling ( −ICOHP up to 3.42 eV/bond), which ensures robust chemical and dynamic stability under reaction conditions, alongside a favorable d-orbital distribution near the Fermi level. By correlating these thermodynamic and electronic descriptors with optical absorption profiles, this study proposes a design strategy for “solar-matched” catalysts that utilize both infrared heat (via Os2 ) and visible broadband photons (via Ni2 ) for efficient catalytic transformations.
Keywords:
Two-dimensional (2D) materials
Photothermal catalysis
Acetic acid reforming
TM-based monolayers
C–C bond cleavage
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