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 …

Electric double layer effects in electrocatalysis: Insights from ab initio simulation and hierarchical continuum modeling

P Li, Y Jiao, J Huang, S Chen - JACS Au, 2023 - ACS Publications
Structures of the electric double layer (EDL) at electrocatalytic interfaces, which are
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …

Corrosion and tribocorrosion behavior of equiatomic refractory medium entropy TiZr (Hf, Ta, Nb) alloys in chloride solutions

Z Wang, Y Yan, Y Wu, X Huang, Y Zhang, Y Su, L Qiao - Corrosion Science, 2022 - Elsevier
Abstract Equiatomic TiZr (Hf, Ta, Nb) medium entropy alloys (MEAs) were developed to
achieve higher corrosion resistance than pure Ti. Nb and Ta alloying can greatly improve …

Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics

J Le, M Iannuzzi, A Cuesta, J Cheng - Physical review letters, 2017 - APS
We develop a computationally efficient scheme to determine the potentials of zero charge
(PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We …

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

JB Le, A Chen, L Li, JF Xiong, J Lan, YP Liu… - Jacs Au, 2021 - ACS Publications
Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is
of paramount importance for understanding the mechanisms of electrocatalytic reactions …

Electrochemical behaviour of palladium electrode: Oxidation, electrodissolution and ionic adsorption

M Grdeń, M Łukaszewski, G Jerkiewicz, A Czerwiński - Electrochimica Acta, 2008 - Elsevier
In electrochemistry, Pourbaix diagrams also known as potential-pH diagrams map out the
regions of stability of metals as well as the regions of possible existence of stable …

Surface-and tip-enhanced Raman spectroscopy in catalysis

T Hartman, CS Wondergem, N Kumar… - The journal of …, 2016 - ACS Publications
Surface-and tip-enhanced Raman spectroscopy (SERS and TERS) techniques exhibit
highly localized chemical sensitivity, making them ideal for studying chemical reactions …

Expanding generality of surface-enhanced Raman spectroscopy with borrowing SERS activity strategy

ZQ Tian, B Ren, JF Li, ZL Yang - Chemical Communications, 2007 - pubs.rsc.org
Surface-enhanced Raman scattering (SERS) was discovered three decades ago and has
gone through a tortuous pathway to develop into a powerful diagnostic technique. Recently …

Tailoring Au-core Pd-shell Pt-cluster nanoparticles for enhanced electrocatalytic activity

PP Fang, S Duan, XD Lin, JR Anema, JF Li… - Chemical …, 2011 - pubs.rsc.org
We have rationally synthesized and optimized catalytic nanoparticles consisting of a gold
core, covered by a palladium shell, onto which platinum clusters are deposited (Au@ Pd …

Effect of metal ad-layers on Au (1 1 1) electrodes on electrocatalytic oxidation of glucose in an alkaline solution

SB Aoun, Z Dursun, T Koga, GS Bang… - Journal of …, 2004 - Elsevier
Glucose oxidation in a 0.1 M NaOH solution at Au (111) single crystal electrodes modified
with various ad-metals (Cu, Ag, Ru, Pt, Pd and Cd) by underpotential deposition (upd) was …