TY - GEN
T1 - Design of Photocatalysts for CO2 Reduction from First Principles
AU - Nolan, M.
AU - Rhatigan, S.
AU - Daly, W.
AU - Fronzi, M.
N1 - Funding Information:
The authors gratefully acknowledge support from Science Foundation Ireland through Grant Numbers 09/SIRG/I1620, 14/US/E2915 and 16/M-ERA/3418.
Publisher Copyright:
© 2018 IEEE.
PY - 2018/7/2
Y1 - 2018/7/2
N2 - 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 CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.
AB - 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 CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.
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U2 - 10.1109/NANO.2018.8626340
DO - 10.1109/NANO.2018.8626340
M3 - Conference contribution
AN - SCOPUS:85062302127
T3 - Proceedings of the IEEE Conference on Nanotechnology
BT - 18th International Conference on Nanotechnology, NANO 2018
PB - IEEE Computer Society
T2 - 18th International Conference on Nanotechnology, NANO 2018
Y2 - 23 July 2018 through 26 July 2018
ER -