Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

Thin films: How to overachieve at underpotentials The deposition of atomically thin metal films can be predicted with a comprehensive model incorporating realistic environmental factors. Nanomaterials used as catalysts and sensors are often produced by the spontaneous attachment of metal ions onto i...

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Autores principales:	Stephen E. Weitzner, Ismaila Dabo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/2589ceb82c3d406488ee08147fef90cc
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spelling	oai:doaj.org-article:2589ceb82c3d406488ee08147fef90cc2021-12-02T12:30:49ZQuantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces10.1038/s41524-016-0004-92057-3960https://doaj.org/article/2589ceb82c3d406488ee08147fef90cc2017-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-016-0004-9https://doaj.org/toc/2057-3960Thin films: How to overachieve at underpotentials The deposition of atomically thin metal films can be predicted with a comprehensive model incorporating realistic environmental factors. Nanomaterials used as catalysts and sensors are often produced by the spontaneous attachment of metal ions onto inert metal surfaces in the underpotential regime, where the depositing metal would normally dissolve in the surrounding liquid environment. Stephen Weitzner and Ismaila Dabo from the Pennsylvania State University have developed a procedure to resolve the perplexing inability of quantum-mechanical simulations to estimate the stability of underpotential deposits, such as copper ions onto gold surfaces. The researchers used a quantum–continuum approach to account for solvent effects and Monte Carlo simulations to understand how electrification of the gold–water interface impacts deposition. These computations revealed the need to include the interfacial charge and co-adsorbed ions to accurately simulate underpotential deposition.Stephen E. WeitznerIsmaila DaboNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Stephen E. Weitzner Ismaila Dabo Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
description	Thin films: How to overachieve at underpotentials The deposition of atomically thin metal films can be predicted with a comprehensive model incorporating realistic environmental factors. Nanomaterials used as catalysts and sensors are often produced by the spontaneous attachment of metal ions onto inert metal surfaces in the underpotential regime, where the depositing metal would normally dissolve in the surrounding liquid environment. Stephen Weitzner and Ismaila Dabo from the Pennsylvania State University have developed a procedure to resolve the perplexing inability of quantum-mechanical simulations to estimate the stability of underpotential deposits, such as copper ions onto gold surfaces. The researchers used a quantum–continuum approach to account for solvent effects and Monte Carlo simulations to understand how electrification of the gold–water interface impacts deposition. These computations revealed the need to include the interfacial charge and co-adsorbed ions to accurately simulate underpotential deposition.
format	article
author	Stephen E. Weitzner Ismaila Dabo
author_facet	Stephen E. Weitzner Ismaila Dabo
author_sort	Stephen E. Weitzner
title	Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
title_short	Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
title_full	Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
title_fullStr	Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
title_full_unstemmed	Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
title_sort	quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/2589ceb82c3d406488ee08147fef90cc
work_keys_str_mv	AT stepheneweitzner quantumcontinuumsimulationofunderpotentialdepositionatelectrifiedmetalsolutioninterfaces AT ismailadabo quantumcontinuumsimulationofunderpotentialdepositionatelectrifiedmetalsolutioninterfaces
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Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

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