Toward Environmentally Stable Transition-Metal Dichalcogenides: Defect-Selective Docking of Au Nanoparticles on MoS2, MoSe2, and MoTe2
- 1Institute of Physics, Poznan University of Technology, ul. Piotrowo 3, Poznan, Poland, 61-138
Abstract
Defect sites in two-dimensional (2D) transition-metal dichalcogenides (TMDs) can enhance surface reactivity and charge-transfer interactions, but the same exposed metal centers can accelerate degradation under environmental conditions. Selective functionalization of these sites therefore offers an opportunity to improve TMD stability without sacrificing the broader functionality of the 2D surface. Herein, we use density functional theory to examine Au 55 nanoparticle (NP) attachment to pristine and chalcogen-vacancy-containing MoS 2 , MoSe 2 , and MoTe 2 , with emphasis on the interplay between surface diffusion, NP capture, and interfacial bonding. Au 55 preferentially binds chalcogen vacancies across all three TMDs, supporting defect-directed nanoparticle functionalization as a route toward selective passivation. However, the specific surface behavior is strongly material dependent: vacancy binding is strongest for MoSe 2 , whereas surface diffusion is most facile on MoS 2 and vacancy docking is kinetically most accessible on MoTe 2 . Surface-diffusion barriers of 0.34, 0.38, and 0.46 eV are obtained for MoS 2 , MoSe 2 , and MoTe 2 , respectively, while the direct vacancy-docking barriers are 0.59, 0.68, and 0.31 eV. The resulting vacancy-bound complexes exhibit large detachment barriers, indicating stable localization under ambient conditions. Au decoration also produces distinct work-function and charge-transfer responses across the TMD series. These results demonstrate that defect-directed Au NP functionalization is potentially general across TMDs, while its effectiveness remains intrinsically material dependent. The distinct interplay of nanoparticle mobility, vacancy capture, interfacial bonding, and electronic response provides a basis for tailoring NP–TMD interfaces for applications that rely on controlled surface reactivity and charge transfer, including gas sensing, photocatalysis, and environmental contaminant conversion, while enhancing environmental stability.
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BibTeX
@misc{szary2026toward,
title = {{Toward Environmentally Stable Transition-Metal Dichalcogenides: Defect-Selective Docking of Au Nanoparticles on MoS2, MoSe2, and MoTe2}},
author = {Maciej J. Szary},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008979/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008979/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Toward Environmentally Stable Transition-Metal Dichalcogenides: Defect-Selective Docking of Au Nanoparticles on MoS2, MoSe2, and MoTe2
AU - Maciej J. Szary
PY - 2026
DA - 2026/09/17
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008979/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008979/v1
AB - Defect sites in two-dimensional (2D) transition-metal dichalcogenides (TMDs) can enhance surface reactivity and charge-transfer interactions, but the same exposed metal centers can accelerate degradation under environmental conditions. Selective functionalization of these sites therefore offers an opportunity to improve TMD stability without sacrificing the broader functionality of the 2D surface. Herein, we use density functional theory to examine Au 55 nanoparticle (NP) attachment to pristine and chalcogen-vacancy-containing MoS 2 , MoSe 2 , and MoTe 2 , with emphasis on the interplay between surface diffusion, NP capture, and interfacial bonding. Au 55 preferentially binds chalcogen vacancies across all three TMDs, supporting defect-directed nanoparticle functionalization as a route toward selective passivation. However, the specific surface behavior is strongly material dependent: vacancy binding is strongest for MoSe 2 , whereas surface diffusion is most facile on MoS 2 and vacancy docking is kinetically most accessible on MoTe 2 . Surface-diffusion barriers of 0.34, 0.38, and 0.46 eV are obtained for MoS 2 , MoSe 2 , and MoTe 2 , respectively, while the direct vacancy-docking barriers are 0.59, 0.68, and 0.31 eV. The resulting vacancy-bound complexes exhibit large detachment barriers, indicating stable localization under ambient conditions. Au decoration also produces distinct work-function and charge-transfer responses across the TMD series. These results demonstrate that defect-directed Au NP functionalization is potentially general across TMDs, while its effectiveness remains intrinsically material dependent. The distinct interplay of nanoparticle mobility, vacancy capture, interfacial bonding, and electronic response provides a basis for tailoring NP–TMD interfaces for applications that rely on controlled surface reactivity and charge transfer, including gas sensing, photocatalysis, and environmental contaminant conversion, while enhancing environmental stability.
ER -