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Tuning the surface states of TiO2 using Cu5 atomic clusters

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Tuning the surface states of TiO2 using Cu5 atomic clusters. / Wu, Qingqing; Hou, Songjun; Buceta, David et al.

In: Applied Surface Science, Vol. 594, 153455, 30.08.2022.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Wu, Q, Hou, S, Buceta, D, Ordoñez, HJL, López-Quintela, MA & Lambert, C 2022, 'Tuning the surface states of TiO2 using Cu5 atomic clusters', Applied Surface Science, vol. 594, 153455. https://doi.org/10.1016/j.apsusc.2022.153455

APA

Wu, Q., Hou, S., Buceta, D., Ordoñez, H. J. L., López-Quintela, M. A., & Lambert, C. (2022). Tuning the surface states of TiO2 using Cu5 atomic clusters. Applied Surface Science, 594, [153455]. https://doi.org/10.1016/j.apsusc.2022.153455

Vancouver

Wu Q, Hou S, Buceta D, Ordoñez HJL, López-Quintela MA, Lambert C. Tuning the surface states of TiO2 using Cu5 atomic clusters. Applied Surface Science. 2022 Aug 30;594:153455. Epub 2022 Apr 30. doi: 10.1016/j.apsusc.2022.153455

Author

Wu, Qingqing ; Hou, Songjun ; Buceta, David et al. / Tuning the surface states of TiO2 using Cu5 atomic clusters. In: Applied Surface Science. 2022 ; Vol. 594.

Bibtex

@article{d45fbb0040c64e05b009e232e432a1ba,
title = "Tuning the surface states of TiO2 using Cu5 atomic clusters",
abstract = "If the ability of Cu5 atomic quantum clusters (AQCs) to create states within the bulk gap of TiO2 persists in the presence of oxygen, then the absorption spectrum of the AQC-TiO2 complex could be matched to the peak of the solar spectrum, thereby enhancing its photocatalytic activity under ambient conditions. Here we demonstrate that this is indeed the case, by examining the electronic structure of Cu5 AQCs adsorbed on a rutile (110) TiO2 surface in the presence of oxygen. We find that adsorbed oxygen changes the most stable AQC isomer from a 2-dimensional trapezoidal structure to a 3-dimensional bipyramidal structure. Furthermore, the bipyramidal AQC creates two ferromagnetically coupled polarons in the TiO2. In contrast, the trapezoidal AQC only creates a single polaron. In the presence of oxygen, these polaronic states associated with the bare cluster are joined by further mid-gap energy levels, formed from hybrid states located on copper and oxygen atoms. Dissociated oxygen-dimer adsorption on Cu5 generally leads to significant deformation of the whole cluster, which accounts for the dramatic drop of the total energy compared to molecular oxygen dimer adsorption. The ability of Cu5 AQCs to create states within the bulk gap of TiO2 under ambient conditions demonstrates that the absorption spectrum of the AQC-TiO2 complex is more closely matched to the peak of the solar spectrum, than either the AQC or TiO2 alone.",
author = "Qingqing Wu and Songjun Hou and David Buceta and Ordo{\~n}ez, {Hector J.L.} and L{\'o}pez-Quintela, {M. Arturo} and Colin Lambert",
year = "2022",
month = aug,
day = "30",
doi = "10.1016/j.apsusc.2022.153455",
language = "English",
volume = "594",
journal = "Applied Surface Science",
issn = "0169-4332",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Tuning the surface states of TiO2 using Cu5 atomic clusters

AU - Wu, Qingqing

AU - Hou, Songjun

AU - Buceta, David

AU - Ordoñez, Hector J.L.

AU - López-Quintela, M. Arturo

AU - Lambert, Colin

PY - 2022/8/30

Y1 - 2022/8/30

N2 - If the ability of Cu5 atomic quantum clusters (AQCs) to create states within the bulk gap of TiO2 persists in the presence of oxygen, then the absorption spectrum of the AQC-TiO2 complex could be matched to the peak of the solar spectrum, thereby enhancing its photocatalytic activity under ambient conditions. Here we demonstrate that this is indeed the case, by examining the electronic structure of Cu5 AQCs adsorbed on a rutile (110) TiO2 surface in the presence of oxygen. We find that adsorbed oxygen changes the most stable AQC isomer from a 2-dimensional trapezoidal structure to a 3-dimensional bipyramidal structure. Furthermore, the bipyramidal AQC creates two ferromagnetically coupled polarons in the TiO2. In contrast, the trapezoidal AQC only creates a single polaron. In the presence of oxygen, these polaronic states associated with the bare cluster are joined by further mid-gap energy levels, formed from hybrid states located on copper and oxygen atoms. Dissociated oxygen-dimer adsorption on Cu5 generally leads to significant deformation of the whole cluster, which accounts for the dramatic drop of the total energy compared to molecular oxygen dimer adsorption. The ability of Cu5 AQCs to create states within the bulk gap of TiO2 under ambient conditions demonstrates that the absorption spectrum of the AQC-TiO2 complex is more closely matched to the peak of the solar spectrum, than either the AQC or TiO2 alone.

AB - If the ability of Cu5 atomic quantum clusters (AQCs) to create states within the bulk gap of TiO2 persists in the presence of oxygen, then the absorption spectrum of the AQC-TiO2 complex could be matched to the peak of the solar spectrum, thereby enhancing its photocatalytic activity under ambient conditions. Here we demonstrate that this is indeed the case, by examining the electronic structure of Cu5 AQCs adsorbed on a rutile (110) TiO2 surface in the presence of oxygen. We find that adsorbed oxygen changes the most stable AQC isomer from a 2-dimensional trapezoidal structure to a 3-dimensional bipyramidal structure. Furthermore, the bipyramidal AQC creates two ferromagnetically coupled polarons in the TiO2. In contrast, the trapezoidal AQC only creates a single polaron. In the presence of oxygen, these polaronic states associated with the bare cluster are joined by further mid-gap energy levels, formed from hybrid states located on copper and oxygen atoms. Dissociated oxygen-dimer adsorption on Cu5 generally leads to significant deformation of the whole cluster, which accounts for the dramatic drop of the total energy compared to molecular oxygen dimer adsorption. The ability of Cu5 AQCs to create states within the bulk gap of TiO2 under ambient conditions demonstrates that the absorption spectrum of the AQC-TiO2 complex is more closely matched to the peak of the solar spectrum, than either the AQC or TiO2 alone.

U2 - 10.1016/j.apsusc.2022.153455

DO - 10.1016/j.apsusc.2022.153455

M3 - Journal article

VL - 594

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

M1 - 153455

ER -