To the top

Page Manager: Webmaster
Last update: 9/11/2012 3:13 PM

Tell a friend about this page
Print version

Water adsorption on metal… - University of Gothenburg, Sweden Till startsida
Sitemap
To content Read more about how we use cookies on gu.se

Contact form








 


Note! If you want an answer on a question you must specify your email address




Water adsorption on metal surfaces: A general picture from density functional theory studies

Journal article
Authors Sheng Meng
Enge Wang
Shiwu Gao
Published in Physical Review B
Volume 69
Issue 19
Pages 195404
Publication year 2004
Published at Department of Physics (GU)
Pages 195404
Language en
Links scitation.aip.org/getabs/servlet/Ge...
Keywords MOLECULAR-DYNAMICS SIMULATIONS; ENERGY ELECTRON-DIFFRACTION; HYDROGEN-BONDED SYSTEMS; WAVE BASIS-SET; VIBRATIONAL-SPECTRA; PARTIAL DISSOCIATION; PT(111) SURFACE; ICE FILMS; CLUSTERS; H2O
Subject categories Condensed Matter Physics, Surfaces and interfaces, Electronic structure

Abstract

We present a density functional theory study of water adsorption on metal surfaces. Prototype water structures including monomers, clusters, one-dimensional chains, and overlayers have been investigated in detail on a model system-a Pt(111) surface. The structure, energetics, and vibrational spectra are all obtained and compared with available experimental data. This study is further extended to other metal surfaces including Ru(0001), Rh(111), Pd(111), and Au(111), where adsorption of monomers and bilayers has been investigated. From these studies, a general picture has emerged regarding the water-surface interaction, the interwater hydrogen bonding, and the wetting order of the metal surfaces. The water-surface interaction is dominated by the lone pair-d band coupling through the surface states. It is rather localized in the contacting layer. A simultaneous enhancement of hydrogen bonding is generally observed in many adsorbed structures. Some special issues such as the partial dissociation of water on Ru(0001) and in the RT39 bilayer phase, the H-up and H-down conversion, and the quantum-mechanical motions of H atoms are also discussed.

Page Manager: Webmaster|Last update: 9/11/2012
Share:

The University of Gothenburg uses cookies to provide you with the best possible user experience. By continuing on this website, you approve of our use of cookies.  What are cookies?

Denna text är utskriven från följande webbsida:
http://www.gu.se/english/research/publication/?feedbackForm=true&returnAddress=http%3A%2F%2Fwww.gu.se%2Fenglish%2Fresearch%2Fpublication%2F%3FtipFriend%3Dtrue%26tipUrl%3Dhttp%253A%252F%252Fwww.gu.se%252Fenglish%252Fresearch%252Fpublication%252F%253FlanguageId%253D100001%2526disableRedirect%253Dtrue%2526returnUrl%253Dhttp%25253A%25252F%25252Fwww.gu.se%25252Fforskning%25252Fpublikation%25252F%25253FtipFriend%25253Dtrue%252526tipUrl%25253Dhttp%2525253A%2525252F%2525252Fwww.gu.se%2525252Fforskning%2525252Fpublikation%2525252F%2525253FpublicationId%2525253D58915%252526publicationId%25253D58915%2526tipFriend%253Dtrue%2526tipUrl%253Dhttp%25253A%25252F%25252Fwww.gu.se%25252Fforskning%25252Fpublikation%25252F%25253FpublicationId%25253D58915%2526publicationId%253D58915%26languageId%3D100001%26disableRedirect%3Dtrue%26returnUrl%3Dhttp%253A%252F%252Fwww.gu.se%252Fforskning%252Fpublikation%252F%253FtipFriend%253Dtrue%2526tipUrl%253Dhttp%25253A%25252F%25252Fwww.gu.se%25252Fforskning%25252Fpublikation%25252F%25253FpublicationId%25253D58915%2526publicationId%253D58915%26publicationId%3D58915&recipientName=Webmaster&encodedEmail=cGV0ZXIuc3VuZGJlcmdAZ3Uuc2U&tipFriend=true&tipUrl=http%3A%2F%2Fwww.gu.se%2Fenglish%2Fresearch%2Fpublication%2F%3FlanguageId%3D100001%26disableRedirect%3Dtrue%26returnUrl%3Dhttp%253A%252F%252Fwww.gu.se%252Fforskning%252Fpublikation%252F%253FtipFriend%253Dtrue%2526tipUrl%253Dhttp%25253A%25252F%25252Fwww.gu.se%25252Fforskning%25252Fpublikation%25252F%25253FpublicationId%25253D58915%2526publicationId%253D58915%26tipFriend%3Dtrue%26tipUrl%3Dhttp%253A%252F%252Fwww.gu.se%252Fforskning%252Fpublikation%252F%253FpublicationId%253D58915%26publicationId%3D58915&languageId=100001&disableRedirect=true&returnUrl=http%3A%2F%2Fwww.gu.se%2Fforskning%2Fpublikation%2F%3FtipFriend%3Dtrue%26tipUrl%3Dhttp%253A%252F%252Fwww.gu.se%252Fforskning%252Fpublikation%252F%253FpublicationId%253D58915%26publicationId%3D58915&publicationId=58915
Utskriftsdatum: 2020-08-09