Chen, J;
Penschke, C;
Alavi, A;
Michaelides, A;
(2020)
Small Polarons and the Janus Nature of TiO_{2} (110).
Physical Review B
, 101
(11)
, Article 115402. 10.1103/PhysRevB.101.115402.
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Abstract
Polarons are ubiquitous in many semiconductors and have been linked with conductivity and optical response of materials for photovoltaics and heterogeneous catalysis, yet it remains unclear how surface polarons influence adsorption. Here, by modeling the surface of rutile titania using density functional theory, we reveal the effect of small surface polarons on water adsorption, dissociation, and hydrogen bonding. On the one hand, the presence of such polarons significantly suppresses dissociation of water molecules that are bonded directly to polaronic sites. On the other hand, polarons facilitate water dissociation at certain nonpolaronic sites. Furthermore, polarons strengthen hydrogen bonds, which in turn affects water dissociation in hydrogen-bonded overlayer structures. This study reveals that polarons at the rutile surface have complex, multifaceted, Janus-like effects on water adsorption, dissociation, and hydrogen bonding, highlighting the importance of polarons on water structure and dynamics on such surfaces. We expect that many of the physical properties of surface polarons identified here will apply more generally to surfaces and interfaces that can host small polarons, beyond titania.
| Type: | Article |
|---|---|
| Title: | Small Polarons and the Janus Nature of TiO_{2} (110) |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevB.101.115402 |
| Publisher version: | https://doi.org/10.1103/PhysRevB.101.115402 |
| Language: | English |
| Additional information: | Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license (https://creativecommons.org/licenses/by/4.0/). Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. Open access publication funded by the Max Planck Society. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10089862 |
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