Literature DB >> 21405241

To wet or not to wet? Dispersion forces tip the balance for water ice on metals.

Javier Carrasco1, Biswajit Santra, Jiří Klimeš, Angelos Michaelides.   

Abstract

Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable.

Entities:  

Year:  2011        PMID: 21405241     DOI: 10.1103/PhysRevLett.106.026101

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  13 in total

1.  First-principles molecular dynamics simulations of the H2O/Cu(111) interface.

Authors:  Roger Nadler; Javier Fernandez Sanz
Journal:  J Mol Model       Date:  2011-10-18       Impact factor: 1.810

2.  Water adsorption on bimetallic PtRu/Pt(111) surface alloys.

Authors:  Julia M Fischer; David Mahlberg; Tanglaw Roman; Axel Groß
Journal:  Proc Math Phys Eng Sci       Date:  2016-10       Impact factor: 2.704

3.  A molecular perspective of water at metal interfaces.

Authors:  Javier Carrasco; Andrew Hodgson; Angelos Michaelides
Journal:  Nat Mater       Date:  2012-07-24       Impact factor: 43.841

4.  Active sites and mechanisms for H₂O₂ decomposition over Pd catalysts.

Authors:  Anthony Plauck; Eric E Stangland; James A Dumesic; Manos Mavrikakis
Journal:  Proc Natl Acad Sci U S A       Date:  2016-03-22       Impact factor: 11.205

5.  Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction.

Authors:  Jan Kučera; Axel Groß
Journal:  Beilstein J Nanotechnol       Date:  2011-07-12       Impact factor: 3.649

6.  Solvent-Induced Proton Hopping at a Water-Oxide Interface.

Authors:  Gabriele Tocci; Angelos Michaelides
Journal:  J Phys Chem Lett       Date:  2014-01-15       Impact factor: 6.475

7.  Toward Accurate Adsorption Energetics on Clay Surfaces.

Authors:  Andrea Zen; Loïc M Roch; Stephen J Cox; Xiao Liang Hu; Sandro Sorella; Dario Alfè; Angelos Michaelides
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2016-10-31       Impact factor: 4.126

8.  Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections.

Authors:  Mayank Dodia; Tatsuhiko Ohto; Sho Imoto; Yuki Nagata
Journal:  J Chem Theory Comput       Date:  2019-05-30       Impact factor: 6.006

9.  Structure, Dynamics, and Wettability of Water at Metal Interfaces.

Authors:  Suji Gim; Kang Jin Cho; Hyung-Kyu Lim; Hyungjun Kim
Journal:  Sci Rep       Date:  2019-10-15       Impact factor: 4.379

10.  Ice Nucleation on a Corrugated Surface.

Authors:  Chenfang Lin; Gefen Corem; Oded Godsi; Gil Alexandrowicz; George R Darling; Andrew Hodgson
Journal:  J Am Chem Soc       Date:  2018-11-08       Impact factor: 15.419

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.