Seminarium "Modeling of Complex Systems"

Photocorrosion and chemical degradation are major challenges that limit the long-term stability of transition metal dichalcogenide (TMD) heterostructure-based photoanodes in aqueous environments, reducing their durability and catalytic efficiency during solar-driven water splitting. To address this issue, I systematically design and investigate hybrid photoanodes based on heterostructures formed from our previously identified stable monolayers (MoS2, WS2,PtSe2, PdSe2 and NiSe2)1. In this talk, I will present and discuss possible combinations of photocorrosion-resistant heterostructure-based photoanodes. Based on the promising monolayers, I focus on MoS2-based heterostructures, particularly MoS2/WS2 and MoS2/PtSe2, as potential photoanodes for water splitting under near-neutral pH conditions. Using first-principles calculations, thermodynamic stability analysis, and ab initio molecular dynamicssimulations under realistic operating conditions (temperature, pressure, and pH), I demonstrate that both heterostructures exhibit strong structural stability and intrinsic resistance to photocorrosion in aqueous environments near neutral pH. Electronic structure calculations reveal type-II band alignment that promotes charge separation, alongside low overpotentialsfor the hydrogen and oxygen evolution reactions (OER), with the OER proceeding spontaneously on MoS2/PtSe2 at neutral pH. The corresponding solar-to-hydrogen efficiencies reach up to 12.3% for MoS2/WS2 and 14.5% for MoS2/PtSe2, establishing these co catalyst free, bifunctional photoanodes as promising candidates for durable and efficient water splitting in near neutral aqueous environments.References:S. U. Rehman, J. W. Wang, G. Wu, J. Xian, N. Mahmood, Unraveling the photocatalytic potential of transition metal sulfide and selenide monolayers for overall water splitting and photo-corrosion inhibition, J. Mater. Chem. A, 2024, 12, 6693–670.

The seminar will be held in hybrid mode: in room 1.40 (FUW, Pasteura 5).During the seminar the coffee and cakes are provided.
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https://uw-edu-pl.zoom.us/j/96378632993?pwd=MVgdPR80oKaE4pjLufb2NCtg6ql4Ax.1
Meeting ID: 963 7863 2993
Passcode: 569551