Atomär modellering av fotokatalytisk vattenklyvning för effektiv upptagning och omvandling av solenergi

Time period: 2012-01-01 to 2015-06-30

Funder: Swedish Energy Agency

Type of award: Project grant

Total fundning: 2 970 000 SEK

The Sun provides to the Earth in one hour an amount of energy that exceeds our energy consumption in one year. However, available technologies do not allow us to harvest even 0.02 % of such energy in a cost-efficient way. This would be more than sufficient to meet our energy demands. To change this scenario, novel breakthrough technologies for converting, storing and usingsolar energy must be developed. The photocatalytic water splitting appears as a promising alternative, but still a strong researchagenda is needed for achieving the desirable goals. It is the aim of the present proposal to contribute in this field. Through asophisticated combination of complementary computational materials science methods, implemented in a five-steps researchprogram, a new methodology for modeling complex multi-electron transfer photocatalytic water redox reactions will be developed. The fundamental understanding of the underlying mechanisms of the these reactions will be advanced, culminating on the design ofa new integrated system for large-scale water cleavage using abundant and environmentally friendly elements. The dissemination ofthe resulting theoretical insights from this systematic study will be highly beneficial for the guidance of experimental efforts in the fieldof solar energy harvesting in general and for the related Swedish infrastructure and economy in particular.