TY  - CONF
AU  - Mayrhofer, Leonhard
AU  - Moras, Gianpietro
AU  - Kuwahara, Takuya
AU  - Held, Alexander
AU  - Moseler, Michael
TI  - Quantum Chemical Modelling of Water Splitting: From Photoelectrochemistry to Superlubricity
VL  - 50
CY  - Jülich
PB  - Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
M1  - FZJ-2020-01381
T2  - Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
SP  - 75 - 83
PY  - 2020
AB  - Within 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.
T2  - NIC Symposium 2020
CY  - 27 Feb 2020 - 28 Feb 2020, Jülich (Germany)
Y2  - 27 Feb 2020 - 28 Feb 2020
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/874348
ER  -