Patrick Gono^1*, Francesco Amborsio^1*, Alfredo Pasquarello^1*

1 Chair of Atomic Scale Simulation (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland

* Corresponding authors emails: patrick.gono@epfl.ch, francesco.ambrosio@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2019.0038/v1 [version v1]

Publication date: Jul 16, 2019

How to cite this record

Patrick Gono, Francesco Amborsio, Alfredo Pasquarello, Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface, Materials Cloud Archive 2019.0038/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0038/v1

Description

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results at the vacuum interface with the commonly used computational hydrogen electrode method, finding overall good agreement. The effect of the solvent is found to be twofold. First, the explicit treatment of the solvent can lead to equilibrium configurations differing from the relaxed structures without solvent. Second, the overpotentials can be affected by up to 0.5 eV. The energetics are subject to electrostatic effects at the interface rather than to modifications in the hydrogen bond network. These results provide a promising perspective on the use of implicit models for treating the solvent.

Materials Cloud sections using this data

Files

File name	Size	Description
vacuum_interface_MD_trajectories.zip MD5md5:91f1782da4534d578269af39b383e56d	138.6 MiB	Ab-initio molecular dynamics trajectories of TiO2-vacuum interfaces with all reaction intermediates. The .xyz file format is used.
water_interface_MD_trajectories.zip MD5md5:82664c748b2c819b710502faf84bf9ab	328.4 MiB	Ab-initio molecular dynamics trajectories of TiO2-water interfaces with all reaction intermediates. The .xyz file format is used.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External references

Keywords

water explicit solvent solvation effect oxygen evolution reaction TiO2 rutile