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000874348 037__ $$aFZJ-2020-01381
000874348 041__ $$aEnglish
000874348 1001_ $$0P:(DE-HGF)0$$aMayrhofer, Leonhard$$b0
000874348 1112_ $$aNIC Symposium 2020$$cJülich$$d2020-02-27 - 2020-02-28$$wGermany
000874348 245__ $$aQuantum Chemical Modelling of Water Splitting: From Photoelectrochemistry to Superlubricity
000874348 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2020
000874348 29510 $$aNIC Symposium 2020
000874348 300__ $$a75 - 83
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000874348 4900_ $$aPublication Series of the John von Neumann Institute for Computing (NIC) NIC Series$$v50
000874348 520__ $$aWithin the project the electronic structure and chemical reactions at interfaces are investigated by using the quantum chemical methods density functional theory (DFT) and density-functional tight binding (DFTB).  The research covers a broad spectrum of topics ranging from sustainable energy materials for solar hydrogen production to the wear and friction in tribological contacts including mechanically induced chemical reactions of lubricant and additive molecules at surfaces. A common feature of the different studies are surface reactions of molecules induced by different driving forces such as excited charge carriers or external mechanical load. Here, selected examples of our studies are presented where the splitting of water molecules at surfaces and interfaces plays a key role. We start with the ab initio DFT investigation of unconventional U3O8//Fe2O3 heterostructures which are used to split water molecules with the purpose of solar hydrogen production and conclude with DFTB simulations of water lubricated carbon coatings where water splitting can lead to extremely low friction, also known as superlubricity.
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000874348 7001_ $$0P:(DE-HGF)0$$aMoras, Gianpietro$$b1
000874348 7001_ $$0P:(DE-HGF)0$$aKuwahara, Takuya$$b2
000874348 7001_ $$0P:(DE-HGF)0$$aHeld, Alexander$$b3
000874348 7001_ $$0P:(DE-HGF)0$$aMoseler, Michael$$b4
000874348 7870_ $$0FZJ-2020-01353$$iIsPartOf
000874348 8564_ $$uhttps://juser.fz-juelich.de/record/874348/files/NIC_2020_Moseler.pdf$$yOpenAccess
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000874348 9141_ $$y2020
000874348 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aFraunhofer IWM$$b0
000874348 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aFraunhofer IWM$$b1
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000874348 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aUniversity of Freiburg$$b3
000874348 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aFraunhofer IWM$$b4
000874348 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$aUniversity of Freiburg$$b4
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000874348 9201_ $$0I:(DE-Juel1)NIC-20090406$$kNIC$$lJohn von Neumann - Institut für Computing$$x0
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