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

Nolan, M; Rhatigan, S; Daly, W; Fronzi, M

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

Nolan, M Rhatigan, S Daly, W Fronzi, M

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Publication Type:: Conference Proceeding
Citation:: Proceedings of the IEEE Conference on Nanotechnology, 2019, 2018-July
Issue Date:: 2019-01-24

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Field	Value	Language
dc.contributor.author	Nolan, M	en_US
dc.contributor.author	Rhatigan, S	en_US
dc.contributor.author	Daly, W	en_US
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.date.issued	2019-01-24	en_US
dc.identifier.citation	Proceedings of the IEEE Conference on Nanotechnology, 2019, 2018-July	en_US
dc.identifier.isbn	9781538653364	en_US
dc.identifier.issn	1944-9399	en_US
dc.identifier.uri	http://hdl.handle.net/10453/133859
dc.description.abstract	© 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.	en_US
dc.relation.ispartof	Proceedings of the IEEE Conference on Nanotechnology	en_US
dc.relation.isbasedon	10.1109/NANO.2018.8626340	en_US
dc.title	Design of Photocatalysts for CO <inf>2</inf> Reduction from First Principles	en_US
dc.type	Conference Proceeding
utslib.citation.volume	2018-July	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	closed_access
pubs.publication-status	Published	en_US
pubs.volume	2018-July	en_US

Abstract:

© 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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http://hdl.handle.net/10453/133859