Design of Photocatalysts for CO                         2                          Reduction from First Principles

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

doi:10.1109/NANO.2018.8626340

Design of Photocatalysts for CO ₂ Reduction from First Principles

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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.

Original language	English
Title of host publication	18th International Conference on Nanotechnology, NANO 2018
Publisher	IEEE Computer Society
ISBN (Electronic)	9781538653364
DOIs	https://doi.org/10.1109/NANO.2018.8626340
Publication status	Published - 2019 Jan 24
Externally published	Yes
Event	18th International Conference on Nanotechnology, NANO 2018 - Cork, Ireland Duration: 2018 Jul 23 → 2018 Jul 26

Publication series

Name	Proceedings of the IEEE Conference on Nanotechnology
Volume	2018-July
ISSN (Print)	1944-9399
ISSN (Electronic)	1944-9380

Conference

Conference	18th International Conference on Nanotechnology, NANO 2018
Country/Territory	Ireland
City	Cork
Period	18/7/23 → 18/7/26

ASJC Scopus subject areas

Bioengineering
Electrical and Electronic Engineering
Materials Chemistry
Condensed Matter Physics

Access to Document

10.1109/NANO.2018.8626340

Cite this

Nolan, M., Rhatigan, S., Daly, W., & Fronzi, M. (2019). Design of Photocatalysts for CO ₂ Reduction from First Principles In 18th International Conference on Nanotechnology, NANO 2018 [8626340] (Proceedings of the IEEE Conference on Nanotechnology; Vol. 2018-July). IEEE Computer Society. https://doi.org/10.1109/NANO.2018.8626340

Design of Photocatalysts for CO ₂ Reduction from First Principles . / Nolan, M.; Rhatigan, S.; Daly, W. et al.

18th International Conference on Nanotechnology, NANO 2018. IEEE Computer Society, 2019. 8626340 (Proceedings of the IEEE Conference on Nanotechnology; Vol. 2018-July).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Nolan, M, Rhatigan, S, Daly, W & Fronzi, M 2019, Design of Photocatalysts for CO ₂ Reduction from First Principles in 18th International Conference on Nanotechnology, NANO 2018., 8626340, Proceedings of the IEEE Conference on Nanotechnology, vol. 2018-July, IEEE Computer Society, 18th International Conference on Nanotechnology, NANO 2018, Cork, Ireland, 18/7/23. https://doi.org/10.1109/NANO.2018.8626340

Nolan M, Rhatigan S, Daly W, Fronzi M. Design of Photocatalysts for CO ₂ Reduction from First Principles In 18th International Conference on Nanotechnology, NANO 2018. IEEE Computer Society. 2019. 8626340. (Proceedings of the IEEE Conference on Nanotechnology). doi: 10.1109/NANO.2018.8626340

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