DFT modeling of metallic nanoparticles
DFT modeling of metallic nanoparticles
This chapter introduces relevant theory and results obtained from density functional theory (DFT) calculations to metallic nanoparticles. We present basic aspects of DFT and more specific DFT methods used for metallic systems. We discuss how DFT calculations can be used to study metallic nanoparticles and present important results obtained in the field of heterogeneous catalysis. Finally, we address some of the challenges and future developments needed for expanding the application of DFT calculations on metallic nanoparticles.
Density functional theory, Ensemble DFT, Heterogeneous catalysis, Metal catalysts, Metallic nanoparticles
239-293
Verga, Lucas Garcia
681e0d2b-083d-4478-85f6-d2eca7673c24
Skylaris, Chris Kriton
8f593d13-3ace-4558-ba08-04e48211af61
2018
Verga, Lucas Garcia
681e0d2b-083d-4478-85f6-d2eca7673c24
Skylaris, Chris Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Verga, Lucas Garcia and Skylaris, Chris Kriton
(2018)
DFT modeling of metallic nanoparticles.
In,
Bromley, Stefan T. and Woodley, Scott M.
(eds.)
Frontiers of Nanoscience.
(Frontiers of Nanoscience, 12)
Elsevier Ltd., .
(doi:10.1016/B978-0-08-102232-0.00008-7).
Record type:
Book Section
Abstract
This chapter introduces relevant theory and results obtained from density functional theory (DFT) calculations to metallic nanoparticles. We present basic aspects of DFT and more specific DFT methods used for metallic systems. We discuss how DFT calculations can be used to study metallic nanoparticles and present important results obtained in the field of heterogeneous catalysis. Finally, we address some of the challenges and future developments needed for expanding the application of DFT calculations on metallic nanoparticles.
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More information
e-pub ahead of print date: 14 September 2018
Published date: 2018
Keywords:
Density functional theory, Ensemble DFT, Heterogeneous catalysis, Metal catalysts, Metallic nanoparticles
Identifiers
Local EPrints ID: 429902
URI: http://eprints.soton.ac.uk/id/eprint/429902
ISSN: 1876-2778
PURE UUID: b8a19634-f517-46b6-b73f-7344203617e1
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Date deposited: 08 Apr 2019 16:31
Last modified: 18 Mar 2024 03:04
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Contributors
Author:
Lucas Garcia Verga
Editor:
Stefan T. Bromley
Editor:
Scott M. Woodley
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