Publication date: Aug 02, 2019
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 for treating the solvent with implicit models.
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File name | Size | Description |
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vacuum_.zip
MD5md5:0a7f3823cb2b0767c6e3a8a7e3d5dc48
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26.1 MiB | Ab-initio molecular dynamics trajectory of the clean TiO2-vacuum interface |
vacuum_H2O.zip
MD5md5:6f1e9b0232ab9828f948bab532847733
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20.2 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with H2O adsorbed |
vacuum_H2O2.zip
MD5md5:9c2742529160bf0bb67dd11249a4f781
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16.0 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with H2O2 adsorbed |
solvent_O2.zip
MD5md5:0eb5d9b4e0dd23c521da8b32d19f9e7b
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59.7 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with O2 adsorbed |
solvent_H2O2.zip
MD5md5:166df82d0928ba415edbe344218db9a3
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59.9 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with H2O2 adsorbed |
vacuum_O2.zip
MD5md5:384bd6ed058b516d48568dcd76051231
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32.6 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with O2 adsorbed |
solvent_O.zip
MD5md5:4d89cd874ef4375f7f5785a86da694a2
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60.0 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with O adsorbed |
CHE_structures.zip
MD5md5:15321c5b3d0972ac9b12cc017e2b8e72
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37.6 KiB | Relaxed structures of the vacuum interface with all relevant adsorbates used in the computational hydrogen electrode calculations |
solvent_OOH.zip
MD5md5:370182a7604b264946b4b0559f716d59
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59.8 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with OOH adsorbed |
H2O_OH_0.5.inp
MD5md5:d262e807480669197070aaebe2d69ebc
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1.6 KiB | CP2K 4.1 input file for a mixed-Hamiltonian dynamics |
vacuum_O.zip
MD5md5:51688e240823fb2bff3f9392567c53fc
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7.7 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with O adsorbed |
input.inc
MD5md5:046008bdb508d1d03a4ff6be2c4cc418
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2.6 KiB | part of the CP2K 4.1 input file, to be included in the file H2O_OH_0.5.inp |
solvent_H2O.zip
MD5md5:c663f69e8f7c1ac52c191954a382f46e
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29.0 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with H2O adsorbed |
solvent_OH.zip
MD5md5:0370af0e79dc8974c8abc260f7393398
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60.1 MiB | Ab-initio molecular dynamics trajectory of the TiO2-water interface with OH adsorbed |
vacuum_OOH.zip
MD5md5:0568827902c4f98da5b33d02440d9062
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11.0 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with OOH adsorbed |
vacuum_OH.zip
MD5md5:161d07f951bcd7430c33e511b1ef15dd
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25.0 MiB | Ab-initio molecular dynamics trajectory of the TiO2-vacuum interface with OH adsorbed |
2019.0038/v2 (version v2) [This version] | Aug 02, 2019 | DOI10.24435/materialscloud:2019.0038/v2 |
2019.0038/v1 (version v1) | Jul 16, 2019 | DOI10.24435/materialscloud:2019.0038/v1 |