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DFT modeling of metallic nanoparticles

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
1876-2778
239-293
Elsevier Ltd
Verga, Lucas Garcia
681e0d2b-083d-4478-85f6-d2eca7673c24
Skylaris, Chris Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Bromley, Stefan T.
Woodley, Scott M.
Verga, Lucas Garcia
681e0d2b-083d-4478-85f6-d2eca7673c24
Skylaris, Chris Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Bromley, Stefan T.
Woodley, Scott M.

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, , (doi:10.1016/B978-0-08-102232-0.00008-7), 12) Elsevier Ltd, pp. 239-293. (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
ORCID for Lucas Garcia Verga: ORCID iD orcid.org/0000-0002-7453-238X
ORCID for Chris Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 08 Apr 2019 16:31
Last modified: 07 Oct 2020 01:52

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