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 proceedingConference contribution


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 languageEnglish
Title of host publication18th International Conference on Nanotechnology, NANO 2018
PublisherIEEE Computer Society
ISBN (Electronic)9781538653364
Publication statusPublished - 2019 Jan 24
Externally publishedYes
Event18th International Conference on Nanotechnology, NANO 2018 - Cork, Ireland
Duration: 2018 Jul 232018 Jul 26

Publication series

NameProceedings of the IEEE Conference on Nanotechnology
ISSN (Print)1944-9399
ISSN (Electronic)1944-9380


Conference18th International Conference on Nanotechnology, NANO 2018

ASJC Scopus subject areas

  • Bioengineering
  • Electrical and Electronic Engineering
  • Materials Chemistry
  • Condensed Matter Physics


Dive into the research topics of 'Design of Photocatalysts for CO <sub>2</sub> Reduction from First Principles'. Together they form a unique fingerprint.

Cite this