2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter range

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dc.contributor.authorLisovski, Oleg
dc.contributor.authorPiskunov, Sergei
dc.contributor.authorBocharov, Dmitry
dc.contributor.authorKenmoe, Stephane
dc.date.accessioned2022-01-10T17:04:57Z
dc.date.available2022-01-10T17:04:57Z
dc.date.issued2021
dc.descriptionThis research was funded by the M-ERA.NET project ?Multiscale computer modelling, synthesis and rational design of photo(electro)catalysts for efficient visible-light-driven seawater splitting? (CatWatSplit). Institute of Solid State Physics, University of Latvia as the Center of Excel-lence has received funding from the European Union?s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.en_US
dc.description.abstractOne-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is pho-tocatalytic hydrogen generation from water. Such materials are studied not only experimentally, but also computationally. The bottleneck in computations is insufficient computational power to access realistic systems, especially with water or another adsorbed species, using computationally expensive methods, such as ab initio MD. Still, such calculations are necessary for an in-depth understanding of many processes, while the available approximations and simplifications are either not precise or system-dependent. Two-dimensional models as an approximation for TiO2 nanotubes with (101) and (001) structures were proposed by our group for the first time in Comput. Condens. Matter journal in 2018. They were developed at the inexpensive DFT theory level. The principle was to adopt lattice constants from an NT with a specific diameter and keep them fixed in the 2D model optimization, with geometry modifications for one of the models. Our previous work was limited to studying one configuration of a nanotube per 2D model. In this article one of the models was chosen and tested for four different configurations of TiO2 nanotubes: (101) (n,0), (101) (0,n), (001) (n,0), and (001) (0,n). All of them are 6-layered and have rectangular unit cells of tetragonal anatase form. Results of the current study show that the proposed 2D model is indeed universally applicable for different nanotube configurations so that it can be useful in facilitating computationally costly calculations of large systems with adsorbates. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. Published under the CC BY 4.0 license.en_US
dc.description.sponsorshipM-ERA.NET; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.en_US
dc.identifier.doi10.3390/nano11081925
dc.identifier.issn2079-4991
dc.identifier.urihttps://www.mdpi.com/2079-4991/11/8/1925
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/56930
dc.language.isoengen_US
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)en_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesNanomaterials;11 (8); 1925
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCESen_US
dc.subjectDFTen_US
dc.subjectNanotubesen_US
dc.subjectSlab modelen_US
dc.subjectTiO2en_US
dc.subjectWater adsorptionen_US
dc.subjectWater splittingen_US
dc.title2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter rangeen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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