{"publication":"Journal of Computational Chemistry","page":"1921-1930","language":[{"iso":"eng"}],"citation":{"ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>. Published online 2020:1921-1930. doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","apa":"Badalov, S., Wilhelm, R., &#38; Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>, 1921–1930. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>","ieee":"S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” <i>Journal of Computational Chemistry</i>, pp. 1921–1930, 2020, doi: <a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, Willey, 2020, pp. 1921–30, doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","chicago":"Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, 2020, 1921–30. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>."},"oa":"1","type":"journal_article","publisher":"Willey","status":"public","_id":"19189","article_type":"original","user_id":"16199","year":"2020","title":"Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory","abstract":[{"lang":"eng","text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2."}],"related_material":{"link":[{"url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf","relation":"supplementary_material"}]},"date_updated":"2023-04-21T09:47:30Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"publication_status":"published","date_created":"2020-09-09T09:16:17Z","doi":"10.1002/jcc.26363","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"author":[{"id":"78800","first_name":"Sabuhi","last_name":"Badalov","full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161"},{"last_name":"Wilhelm","full_name":"Wilhelm, René","first_name":"René"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","id":"468","orcid":"0000-0002-2717-5076"}]}