Design of Photocatalysts for CO <inf>2</inf> Reduction from First Principles

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Conference Proceeding
Proceedings of the IEEE Conference on Nanotechnology, 2019, 2018-July
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© 2018 IEEE. We present density functional theory simulations of novel heterostructures composed of TiO2 rutile and anatase modified with nanoclusters of Bi2 O3, Cr2 O3 and ZrO2. These heterostructures are shown to adsorb and activate CO 2 ; this is characterised by strong adsorption energies, a bending of the CO 2 molecule and elongation of C-O distances in the molecule.
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