Beräkningsdesign av komposit fotokatalys med hjälp av nanokluster och tvådimensionella material

Tidsperiod: 2017-01-01 till 2018-12-31

Projektledare: Rajeev Ahuja

Finansiär: Vetenskapsrådet

Bidragstyp: Stöd till forskningsmiljö

Budget: 700 000 SEK

Nanocomposite materials formed by zero dimensional (0D) nanoclusters supported on two dimensional (2D) materials provide new opportunities for fabricating superior photocatalyst for water splitting. The construction of 2D-0D composite photocatalyst can greatly promote the catalytic performance owing to their high stability, tunable electronic structures, large surface area, heterojunction formation, and so on. Meanwhile, the design of interface has shown its increasing importance for optimizing the performance of 2D-0D composite photocatalyst. Such advantages have stimulated our study of 2D-0D composite photocatalyst in the field of clean energy materials. In this collaborative project, using systematical calculations of the stability, work function, electronic structures and optical properties, we will identify the optimal 2D-0D composite photocatalysts for water splitting and hydrogen production. Moreover, the interface design (surface area, coverage, defect, and composites) is used to promote the photocatalytic activity of 2D-0D composites. The charge transfer mechanism across the interface of 2D and 0D component and the resultant activity enhancement will also be discussed. Eventually, we will be able to design some two dimensional materials supported nanoclusters with high thermal and dynamical stability, suitable band gap and band alignment, good ability of charge separation and utilization, which can be used as promising photocatalyst for water splitting under visible