Ab initio simulations of water/metal interfaces

A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

A molecular perspective of water at metal interfaces

J Carrasco, A Hodgson, A Michaelides - Nature materials, 2012 - nature.com
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and
technological processes such as corrosion, lubrication, heterogeneous catalysis and …

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

JO Richardson, C Pérez, S Lobsiger, AA Reid… - Science, 2016 - science.org
The nature of the intermolecular forces between water molecules is the same in small
hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give …

Water adsorption and the wetting of metal surfaces

A Hodgson, S Haq - Surface science reports, 2009 - Elsevier
Water adsorption at metal surfaces is governed by a subtle balance between water–water
hydrogen bonding and water–metal interactions, which together determine the stability of …

Surface processes on interstellar amorphous solid water: Adsorption, diffusion, tunneling reactions, and nuclear-spin conversion

T Hama, N Watanabe - Chemical reviews, 2013 - ACS Publications
Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …

Sum-frequency vibrational spectroscopy on water interfaces: polar orientation of water molecules at interfaces

YR Shen, V Ostroverkhov - Chemical reviews, 2006 - ACS Publications
Although the importance of water interfaces has long been well recognized, studies of the
interfaces at the molecular level only began more recently. 1-3 The difficulty lies in the fact …

Perspective on the structure of liquid water

A Nilsson, LGM Pettersson - Chemical Physics, 2011 - Elsevier
We present a picture that combines discussions regarding the thermodynamic anomalies in
ambient and supercooled water with recent interpretations of X-ray spectroscopy and …

The interplay between apparent viscosity and wettability in nanoconfined water

D Ortiz-Young, HC Chiu, S Kim, K Voïtchovsky… - Nature …, 2013 - nature.com
Understanding and manipulating fluids at the nanoscale is a matter of growing scientific and
technological interest. Here we show that the viscous shear forces in nanoconfined water …

Molecular structure of water at interfaces: Wetting at the nanometer scale

A Verdaguer, GM Sacha, H Bluhm… - Chemical reviews, 2006 - ACS Publications
The structure of water at the interface with other materials is thought to determine their
wetting properties and underlies the vast array of phenomena known under the names of …

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

S Meng, EG Wang, S Gao - Physical Review B, 2004 - APS
We present a density functional theory study of water adsorption on metal surfaces.
Prototype water structures including monomers, clusters, one-dimensional chains, and …