This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/24453 in citations.
Quantum Chemical Modelling of Water Splitting: From Photoelectrochemistry to Superlubricity
Quantum Chemical Modelling of Water Splitting: From Photoelectrochemistry to Superlubricity
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 materia...
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Personal Name(s): | Mayrhofer, Leonhard |
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Moras, Gianpietro / Kuwahara, Takuya / Held, Alexander / Moseler, Michael | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2020 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
2020
|
Physical Description: |
75 - 83 |
Conference: | NIC Symposium 2020, Jülich (Germany), 2020-02-27 - 2020-02-28 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
ohne Topic |
Series Title: |
Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
50 |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
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. |